[ CAS No. 486422-59-7 ] {[proInfo.proName]}

Name: 486422-59-7|4-(N,N-Dimethylsulfamoyl)phenylboronic acid|95%
Brand: Ambeed
SKU: A648126
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Quality Control of [ 486422-59-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 486422-59-7 ]

Product Details of [ 486422-59-7 ]

CAS No. :	486422-59-7	MDL No. :	MFCD06659849
Formula :	C₈H₁₂BNO₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVUGXBSXXJTVDS-UHFFFAOYSA-N
M.W :	229.06	Pubchem ID :	44119328
Synonyms :

Calculated chemistry of [ 486422-59-7 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.06
TPSA :	86.22 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	-2.28
Consensus Log Po/w :	-0.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	10.5 mg/ml ; 0.0458 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	10.7 mg/ml ; 0.0467 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	10.7 mg/ml ; 0.0466 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Safety of [ 486422-59-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 486422-59-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 486422-59-7 ]

[ 486422-59-7 ] Synthesis Path-Downstream 1~39

1
[ 486422-59-7 ]
trifluoromethanesulfonic acid 3,5-dichloro-4-[2-oxo-1-(3-trifluoromethanesulfonyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)-pyrrolidin-3-[R]-ylmethyl]-phenyl ester [ No CAS ]
trifluoromethanesulfonic acid 3,5-dichloro-4-[2-oxo-1-(1-trifluoromethanesulfonyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)-pyrrolidin-3-[R]-ylmethyl]-phenyl ester [ No CAS ]
1-(4,5,6,7-tetrahydro-3H-benzoimidazol-5-yl)-3-[R]-[2,6-dichloro-4-(4-(N,N-dimethylaminosulfonyl)phenyl)phenyl]pyrrolidin-2-one trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
44%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 90℃; for 0.75h;Microwave irradiation;	Example 26; l-(4,5,6,7-Tetrahydro-3H-benzoimidazol-5-yl)-3-[R]-[2,6-dichloro-4(4-N,N- dimethylsulfonylphenyl)-phenyl-pyrrolidin-2-one; <n="60"/>Dissolve Preparation 26 (0.15g, 0.23mmol) in 2ml dioxane. To this solution, add 4-N,N-dimethylsulfonylphenylboronic acid (45mg, 0.28mmol) and 0.5mL 2M sodium carbonate. Purge the mixture with nitrogen for lmin and add tetrakis (triphenylphosphine) palladium (0) (27mg, 0.02mmol). Cap the reaction and heat using microwave mediated heating for 45min at 900C. Apply the reaction to an SCX column and wash with Methanol (two column volumes). Then wash with two column volumes of 2N NH3 in Methanol to obtain semi-pure product. Purify further using HPLC or normal phase chromatography to yield l-(4,5,6,7-tetrahydro-3H-benzoimidazol-5-yl)-3-[R]-[2,6- dichloro-4(4-N,N-dimethylsulfonylphenyl)-phenyl-pyrrolidin-2-one as a white solid (mg, 44%). MS: m/z = 547 (M+l).

Reference： [1]Patent: WO2007/124329,2007,A1 .Location in patent: Page/Page column 58-59

2
[ 648904-46-5 ]
[ 486422-59-7 ]
[ 648905-66-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3544 - 3549

3
[ 486422-59-7 ]
C₁₃H₁₁N₂O₂Br [ No CAS ]
C₂₁H₂₁N₃SO₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3972 - 3977

4
[ 486422-59-7 ]
[ 874347-40-7 ]
C₃₂H₄₅N₃O₆S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine;bis-triphenylphosphine-palladium(II) chloride; In ethanol; at 120℃; for 0.333333h;Microwave;	A tube containing 82 (30 mg), 4-(dimethylaminosulfonyl)phenylboronic acid (33 mg), Pd(Ph3P)2Cl2 (2 mg) and NEt3 (31 muL) in EtOH (900 muL) was sealed and heated in the microwave at 120 C. during 20 mins. The reaction mixture was added to silica gel (1 g) and the solvent allowed to evaporate; purification of the residue by silica gel chromatography (50->75% EtOAc/hexanes) gave 130 as a clear colorless oil, 5 mg. MS (ESI(+)) m/e 600.4 (M+H)+.

Reference： [1]Patent: US2006/25460,2006,A1 .Location in patent: Page/Page column 121

6
[ 486422-59-7 ]
[ 928657-14-1 ]
[ 928657-16-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 80℃; for 2h;	Intermediate 8 : 4-Chloro-4"-[(dimethylamino)sulfonyl]-4>-(methyloxy)-1 ,1t:3>,1"- terphenyl-5'-carboxamide; A mixture of 5-bromo-4'-chloro-4-(methyloxy)-3-biphenylcarboxamide (Intermediate 6, 694 mg, 2.04 mmol), <strong>[486422-59-7]{4-[(dimethylamino)sulfonyl]phenyl}boronic acid</strong> (625 mg, 2.01 mmol), aqueous sodium carbonate (2M, 6.12 mL, 12.2 mmol) and dichloro(1 ,1'- bis(diphenylphosphino)ferrocene)palladium(ll)-dichloromethane adduct (167 mg, 0.20 mmol) in 1 ,4-dioxane (10 mL) and water (3.9 mL) was heated at 8O0C under N2 for 2 h. The mixture was concentrated in vacuo, water (30 mL) and chloroform (30 mL) were added, the mixture was filtered, the phases were separated, and the aqueous phase was extracted with chloroform (2 x 30 mL) and ethyl acetate (3 x 30 mL). The combined organic layers were concentrated in vacuo with pre-adsorbtion onto an inert sorbent (approximately 15 g). Purification by column chromatography (SiO2, 60 to 90% ethyl acetate in cyclohexane gradient over 45 min, followed by 100% ethyl acetate for 5 min) yielded the title compound (590 mg, 1.33 mmol) as a white solid.MS [M+1]+ 445.04; 1H NMR Sn (400.13 MHz, (Z6-DMSO, TMS): 7.92 (s, 1 H), 7.90 (s, 2H), 7.87-7.83 (m, 3H), 7.80 (d, J = 8.5 Hz, 2H), 7.78 (d, J = 2.5 Hz, 1 H), 7.66 (br d, J = 2.0 Hz, 1 H), 7.53 (d, J = 8.5 Hz, 2H), 3.48 (s, 3H), 2.67 (s, 6H).

Reference： [1]Patent: WO2007/25575,2007,A1 .Location in patent: Page/Page column 115

7
[ 486422-59-7 ]
6-chloro-1-iodophenyl-5-carboxylic acid (6-methoxy-pyridin-3-yl)-amide [ No CAS ]
6-chloro-4'-dimethylsulfamoyl-biphenyl-3-carboxylic acid (6-methoxy-pyridin-3-yl)-amide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67.3%	With sodium carbonate;tris(dibenzylideneacetone)dipalladium(0) chloroform complex; In 1,2-dimethoxyethane; for 28h;Heating / reflux;	To an oven dried 25 mL round bottom flask was added 5 mL of anhydrous 1,2-dimethoxyethane (DME), 0.388 g of -Chloro-l-iodophenyl-S-carboxylic acid (6- methoxy-pyridin-3-yl)-amide, 0.458 g of AzetaiV-Dimethyl 4-boronobenzenesulfonamide, 21 mg tris(dibenzylideneacetone)dipalladium (0) chloroform adduct, and 1.5 mL of 2.0 M sodium carbonate. The mixture was stirred at reflux for 28 hours and quenched by the addition of 10 mL of saturated sodium metabisulfte and 10 mL of Ethyl Acetate (EtOAc). The mixture was taken up in 10 mL of EtOAc and washed with sodium metabisulfte (1 x 15 mL), 1 M NaOH (2 x 25 mL), water (1 x 15 mL) and dried over MgSO4. The solution was rotary evaporated to leave a light tan powdery solid weighing 0.52 g (> 100% crude yield). The solids were dissolved into 7 mL of warm methanol (MeOH) and left sealed for 24 hours. White needles were recovered. This crystallization process was repeated again to yield 0.30Og (67.3%) white shiny crystals. TLC was single spot rf 0.41 in 1:1 Hexane/Ethyl Acetate. 1H NMR 400 MHz DCM-d2: deltaH 8.82-6.97 (1 IH, m), 4.02 (3H, s), 2.71 (6H, s); MS (ES+) m/z 447 (M+H); HPLC (214 nm), rt 5.34 min, 99.3%. [0164] 6-Chloro-4'-pyridin-2-yl-biphenyl-3-carboxylic acid (6-methoxy-pyridin-3-yl)- amide (1): 1H NMR 400 MHz DMSO-d: deltaH 8.84 (IH, br s), 8.14-6.74 (HH, m), 3.69 (3H, s); MS (ES+) m/z 417 (M+H); HPLC (214 nm), rt 6.03 min, 99.0%.

Reference： [1]Patent: WO2006/22955,2006,A2 .Location in patent: Page/Page column 85

8
[ 486422-59-7 ]
[ 1040280-91-8 ]
[ 1040280-97-4 ]

Yield	Reaction Conditions	Operation in experiment
92%	With sodium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; water; at 100℃;	A mixture of 1 ,8-dichloro-5,6-dihydrobenzo[/]quinazoline-3,9-diamine (0.2 g, 0.71 mmol), 4-(N,N-dimethylsulfamoyl) phenylboronic acid (163 mg, 0.71 mmol), sodium carbonate (0.223 g, 2.1 mmol) and Pd(dppf)CI2 (26 mg) in dioxane/water (20 ml_/1 ml.) was heated at 100 0C under nitrogen overnight. The mixture was diluted with water and extracted with ethyl acetate (20 ml_x3). The combined organic layers were washed with water (20 ml_x3), dried over Na2SO4, filtered and concentrated to give the title compounds as a brown solid (185 mg, 62%).

Reference： [1]Patent: WO2008/86158,2008,A1 .Location in patent: Page/Page column 91-92

9
[ 486422-59-7 ]
[ 1149733-95-8 ]
C₂₆H₂₂FN₅O₄S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 1807 - 1810

10
[ 486422-59-7 ]
[ 1186375-15-4 ]
[ 1186375-94-9 ]

Yield	Reaction Conditions	Operation in experiment
73%	With potassium carbonate;dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; In 1,4-dioxane; water; at 100℃;	Example 171 <n="138"/> N,N-Dimethyl-4-(6-oxo-5,6-dihvdro-benzo[c1[1 ,81naphthyridin-1-yl)-benzenesulfonamide (171 ); Compound 83 (100 mg, 0.43 mmol), 4-(N,N-dimethylsulfonamidophenyl)boronic acid (198 mg, 0.87 mmol), Pd(OAc)2 (5 mg, 0.02 mmol), S-Phos (18 mg, 0.04 mmol), and K2CO3 (299 mg, 2.17 mmol) were dissolved in dioxane / H2O (2.2 ml_, 10 / 1 , v / v), and stirred overnight at 100 0C. The reaction mixture was diluted with H2O / EtOAc. The resulting precipitate was filtered, washed with H2O / EtOAc, and dried under vacuum to provide 171 (120 mg, 73 % yield) as a grey solid. LC-MS (M+H = 380, obsd. = 380).

Reference： [1]Patent: WO2009/108670,2009,A1 .Location in patent: Page/Page column 136-137

11
[ 486422-59-7 ]
[ 1163303-27-2 ]
C₄₁H₃₅N₅O₆S₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 3136 - 3140

12
[ 486422-59-7 ]
[ 915005-94-6 ]
[ 915006-47-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 3925 - 3929

13
[ 486422-59-7 ]
[ 912368-70-8 ]
[ 1261302-40-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 7216 - 7221

14
[ 486422-59-7 ]
[ 1346702-51-9 ]
[ 1346704-21-9 ]

Yield	Reaction Conditions	Operation in experiment
47%	With sodium hydrogencarbonate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 110℃; for 0.333333h;Inert atmosphere; Microwave irradiation;	Example 1136- {4-[(Dimethylamino)sulfonyl]phenyl}-N-[(4,6-dimethyl-2-oxo-l,2-dihydro-3-pyridinyl)methyl]-l-(l- oxamideIn a 25 mL sealable tube under nitrogen were combined 6-bromo-N-[(4,6-dimethyl-2-oxo- l,2-dihydro-3-pyridinyl)methyl]-l-(l-methylethyl)-lH-indazole-4-carboxamide (220 mg, 0.53 mmol) and <strong>[486422-59-7]{4-[(dimethylamino)sulfonyl]phenyl}boronic acid</strong> (181 mg, 0.79 mmol) in 3: 1 dioxane/water (4 mL). PdCl2(dppf)-CH2Cl2 (21.5 mg, 0.026 mmol) was added and the resulting mixture was degassed with nitrogen for 10 min. Sodium bicarbonate (133 mg, 1.58 mmol) was added and the insoluble mixture was heated in a microwave at 1 10 C for 20 min. Water was added and the solids that precipitated were filtered. Purification by reversed-phase HPLC (CI 8, 15% to 80% CH3CN in water with 0.1% TFA, 12 minute gradient) afforded the TFA salt. Acetonitrile was evaporated off and the resulting mixture was diluted with saturated sodium bicarbonate. The solids that precipitated were filtered off. EtOAc /EtOH (5: 1) was added, along with some hexanes, and the mixture was sonicated. The solids that precipitated were filtered off and dried to afford the title compound (132 mg, 47%) as a white solid. .H NMR (400 MHz, DMSO-<i6) delta ppm 11.49 (br. s., 1 H) 8.71 (t, J=4.42 Hz, 1 H) 8.43 (s, 1 H) 8.27 (s, 1 H) 8.15 (s, 1 H) 8.13 (s, 1 H) 7.94 (d, J=1.26 Hz, 1 H) 7.88 (s, 1 H) 7.86 (s, 1 H) 5.89 (s, 1 H) 5.21 (quin, J=6.57 Hz, 1 H) 4.40 (d, J=4.80 Hz, 2 H) 2.66 (s, 6 H) 2.21 (s, 3 H) 2.12 (s, 3 H) 1.52 (s, 3 H) 1.50 (s, 3 H). MS(ES) [M+H]+ 522.

Reference： [1]Patent: WO2011/140325,2011,A1 .Location in patent: Page/Page column 132-133

15
[ 486422-59-7 ]
[ 1384958-64-8 ]
[ 1386859-76-2 ]

Yield	Reaction Conditions	Operation in experiment
63%	With caesium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 75℃;Inert atmosphere;	S nthesis of Compound 3055Ethyl 2-amino-7- { 4-[(dimethylamino)sulfonyl]phenyl } -3H-1 -benzazepine-4-carboxylate[000205] Ethyl 2-amino-7-bromo-3H-l-benzazepine-4-carboxylate (644 mg, 2.08 mmol), 4- [(dimethylamino)sulfonyl]phenylboronic acid (716 mg, 3.12 mmol), and cesium carbonate (1020 mg, 3.12 mmol) were slurried in ethanol (1.1 mL), toluene (10 mL), and water (4 mL) and degassed by passing N2 through the mixture for 20 min.Tetrakis(triphenylphosphine)palladium(0) (48.1 mg, 0.0417 mmol) was then added and degassing continued for 5 min. The mixture was heated to 75 C overnight and then cooled. The solids which precipitated from the mixture were filtered and washed with water and EtOAc. The crude solids were taken up in EtOAc and heated to try and recrystaUize the product but were not soluble so the mixture was concentrated and taken up in EtOH and heated. Still not soluble so triturated in hot EtOH, cooled and the slurry filtered and washed with MTBE to remove EtOH. After vacuum drying the final yield of desired product was 540 mg (63%). MS (ESI+) consistent for C2iH23N304S (M+H)+: m/z 414.0, and MS (ESI-) consistent for C2iH23N304S (M-H)": m/z 412.1.

Reference： [1]Patent: WO2012/97173,2012,A2 .Location in patent: Page/Page column 74

16
[ 486422-59-7 ]
[ 873078-77-4 ]
N,N-dimethyl-4-{5-phenyl-4-[(tetrahydrofuran-2-ylmethyl)-amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-benzenesulfonamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6212 - 6217

17
[ 486422-59-7 ]
[ 1314883-33-4 ]
[ 1314882-52-4 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 11022 - 11030

18
[ 486422-59-7 ]
[ 1093217-95-8 ]
4-[6-(1-isopropylpiperidin-4-yl)pyridazin-3-yl]-N,N-dimethylbenzenesulfonamide dihydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%		Step 3:3-Chloro-6-(1-isopropylpiperidin-4-yl)pyridazine, hydrochloride ( 0.5g, 1.6mmol), N,N-di- methyl-4-boronobenzenesulfonamide (0.4g, 1.76mmol) and PdCI2(PPh3)2 (0.056g, (0.08 mmol) were mixed in a 5 mL MW vial in 1 N Na2CO3 (3mL) and acetonitrile (2mL). The reaction mixture was heated 500sec at 1300C I the microwave oven. The reaction mixture was added water (5mL) and extracted with DCM (3x1 OmL). The DCM phase was evaporated in vacuo, redissolved in acetonitrile and a few drops of TFA and evaporated again. The TFA <n="54"/>salt was purified on the prep. HPLC (Method B). The title compound was isolated as the TFA salt. This salt was dissolved in MeOH (3ml_) and HCI in diethyl ether was added. Evaporation afforded the title compound as the dihydrochloride salt 438mg (59%), slight beige crystals. LC-MS (electrospray): m/z: 390 (M+1 ); Rt = 1.04 min.1H NMR (400 MHz, MeOH-D4) delta: 8.8(d, 1 H), 8.45(d, 1 H), 8.45(d, 2H), 8.02(d, 2H), 3.55- 3.75(m, 4H), 3.35(m, 2H), 2.25(s, 6H), 2.3-2.5(m, 4H), 1.45(d, 6H).

Reference： [1]Patent: WO2008/154126,2008,A1 .Location in patent: Page/Page column 52-53

19
[ 486422-59-7 ]
[ 1354820-82-8 ]
[ 1354821-30-9 ]

Yield	Reaction Conditions	Operation in experiment
57%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium hydrogencarbonate; In 1,2-dimethoxyethane; water; at 110℃; for 3h;Sealed tube; Inert atmosphere;	Example 406-{4-[(Dimethylamino)sulfonyl]phenyl}- V-[(4,6-dimethyl-2-oxo-l,2-dihydro-3- pyridinyl)methyl]-l-(l-methylethyl)-lH-pyrazolo[3,4-6]pyridine-4-carboxamideIn a 25 mL sealable tube under nitrogen were combined 6-chloro-N-[(4,6- dimethyl-2-oxo- 1 ,2-dihydro-3 -pyridinyl)methyl]- 1 -( 1 -methylethyl)- 1 H-pyrazolo [3,4- b]pyridine-4-carboxamide (85 mg, 0.23 mmol) and {4- [(dimethylamino)sulfonyl]phenyl}boronic acid (104 mg, 0.46 mmol) in DME/water (3 ml: l ml). PdCl2(dppf)-CH2Cl2 adduct (9.3 mg, 0.011 mmol) was added and the resulting mixture was degassed with nitrogen for 10 min. Sodium bicarbonate (57.3 mg, 0.68 mmol) was added and the insoluble light brown mixture was heated in an oil bath at 110 C for 3 hrs. After cooling, 2 mL of water was added to the black mixture and solids that precipitated were filtered. DMF was added along with a few drops of water and solids were filtered. DCM/MeOH (1 : 1) was added to the grey solids and they were filtered and dried to afford the title compound (69 mg, 57%) as a grayish solid. LCMS E-S (M+H) = 523.2 . 1H NMR (400 MHz, DMSO-d6) ? ppm 11.59 (br. s., 1 H), 9.01 (br. s., 1 H), 8.51 (m, J=8.34 Hz, 2 H), 8.44 (s, 1 H), 8.27 (s, 1 H), 7.93 (m, J=8.34 Hz, 2 H), 5.91 (s, 1 H), 5.36 (dt, J=13.14, 6.57 Hz, 1 H), 4.43 (d, J=4.55 Hz, 2 H), 2.66 (s, 6 H), 2.23 (s, 3 H), 2.13 (s, 3 H), 1.56 (d, J=6.57 Hz, 6 H).

Reference： [1]Patent: WO2013/39988,2013,A1 .Location in patent: Page/Page column 87

20
[ 486422-59-7 ]
trans-4-[3-bromo-6-(butylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol [ No CAS ]
4-(6-(butylamino)-1-(trans-4-hydroxycyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-N,N-dimethylbenzenesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 150℃; for 0.166667h;Microwave irradiation;	General procedure: General procedure E: A mixture of trans-4-(3-bromo-6-(butylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexanol (0.055g, 0.15mmol), K3PO4 (0.063g, 0.30mmol), 4-boronobenzenesulfonic acid (0.045g, 0.225mmol), Pd(PPh3)4 (0.017g, 0.015mmol), dioxane (2.0mL) and H2O (0.5mL) in a 10mL microwave tube was heated under microwave irradiation at 150C for 10min. After cooling to room temperature, the mixture was quenched with H2O and extracted with EtOAc (3×). The combined organic layer was dried (Na2SO4) and concentrated. The residue was filtered through a plug of Celite and then purified by prep-HPLC to afford the title compound 19 (0.027g, 30%) as a white solid. 1H NMR (400MHz, CD3OD) delta 9.19 (s, 1H), 8.05-7.93 (m, 4H), 4.77-4.61 (m, 1H), 3.73 (tt, J=10.7, 4.1Hz, 1H), 3.57 (t, J=7.1Hz, 2H), 2.31-2.02 (m, 6H), 1.77-1.67 (m, 2H), 1.61-1.44 (m, 4H), 1.03 (t, J=7.4Hz, 3H); LC-MS: >97% purity, tR=4.890min; MS m/z 444.2 [M-1]-.

Reference： [1]European Journal of Medicinal Chemistry,2013,vol. 65,p. 83 - 93

21
[ 486422-59-7 ]
[ 1547235-24-4 ]
[ 1547235-72-2 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 1014 - 1022

22
[ 486422-59-7 ]
[ 1580454-46-1 ]
[ 1580454-26-7 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 2789 - 2798

23
[ 486422-59-7 ]
[ 923595-49-7 ]
[ 1580454-46-1 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 2789 - 2798

24
[ 486422-59-7 ]
4-chloro-3-iodo-1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
[ 1613712-10-9 ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In acetonitrile; at 85℃; for 4.25h;Inert atmosphere; Sealed tube;	To a stirred solution of 16 (150mg, 0.347mmo1) and 182 (79.5mg, 0.347mmo1) in acetonitrile (5mL), degassed and purged with nitrogen for 10mm, was added cesium carbonate (226mg, 0.695mmo1) and Pd(dppf)C12 (14mg, 0.0173mmo1), again degassed and purged with nitrogen for 15mm and the RM heated to 85C for 4hr in a sealed tube. After completion of the reaction the RIVI was cooled to rt and diluted with chloroform and filtered through celite bed. The organic layer was completely distilled off to get the crude product, which was passed through 100-200 mesh silica gel eluting the pure compound at 5% ethyl aceate in hexane as off white colored solid compound 183.

Reference： [1]Patent: WO2014/93383,2014,A1 .Location in patent: Paragraph 00217

25
[ 486422-59-7 ]
[ 1354745-85-9 ]
4-(6-chloro-7-methoxy-2-methyl-4-oxo-1,4-dihydroquinolin-3-yl)-N,N-dimethylbenzenesulfonamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 8860 - 8879

26
[ 486422-59-7 ]
C₁₄H₁₅BrN₂O₃ [ No CAS ]
C₂₂H₂₅N₃O₅S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 3905 - 3912

27
[ 486422-59-7 ]
ethyl 3-iodo-7-isopropyl-1H-indole-2-carboxylate [ No CAS ]
ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-isopropyl-1H-indole-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; at 100℃; for 2h;Inert atmosphere; Microwave irradiation;	Hi) Preparation of ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-isopropyl- 1 H-indole-2-carboxylate (1182) [00196] A mixture of ethyl 3-iodo-7-isopropyl-1 H-indole-2-carboxylate (250 mg, 0.7 mmol), [4- (dimethylsulfamoyl)phenyl]boronic acid (192.39 mg, 0.84 mmol), 2M Na2C03 (1 .4 ml) and Pd(dppf)CI2 (25.61 mg, 0.03 mmol) in dioxane (6.2 mL) was purged with argon then subjected to microwave irradiation at 100 C for 2 h. The resulting mixture was filtered over celite, rinsing with EtOAc and water. The filtrate was partitioned between EtOAc and 1 M HCI and the aqueous phase further extracted with EtOAc. The combined organic extracts were washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure. The residue was purified by flash chromatography (Telos 12 g, EtOAc in heptane, 0-50%) to give the title compound. (1183) [00197] NMR (400 MHz, CHLOROFORM-d) delta ppm 9.01 (1 H, br. s.) 7.88 (2 H, d, J=8.28 Hz) 7.75 (2 H, d, J=8.28 Hz) 7.44 (1 H, d, J=8.03 Hz) 7.26 - 7.33 (3 H, m) 7.14 - 7.24 (1 H, m) 4.33 (2 H, q, J=7.19 Hz) 3.35 (1 H, dquin, J=13.74, 6.92, 6.92, 6.92, 6.92 Hz) 2.70 - 2.88 (6 H, m) 1 .41 - 1 .53 (6 H, m) 1 .18 - 1 .32 (3H, m).

Reference： [1]Patent: WO2017/93727,2017,A1 .Location in patent: Paragraph 00196-00197

28
[ 486422-59-7 ]
5'-bromo-7'-(trifluoromethyl)spiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one [ No CAS ]
N,N-dimethyl-4-[2'-oxo-7'-(trifluoromethyl)-1',2'-dihydrospiro[1,3-dioxolane-2,3'-indol]-5'-yl]benzene-1-sulfonamide [ No CAS ]

Reference： [1]ChemMedChem,2018,vol. 13,p. 931 - 943

29
[ 486422-59-7 ]
(Z)-tert-butyl (3-fluoro-4-((2-hydroxyphenyl)thio)but-2-en-1-yl)carbamate [ No CAS ]
(Z)-tert-butyl (4-((2-(4-(N,N-dimethylsulfamoyl)phenoxy)phenyl)thio)-3-fluorobut-2-en-1-yl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
34%	With pyridine; copper diacetate; In dichloromethane; at 20℃; for 16h;	To a stirring solution of (Z)-tert-butyl (3-fluoro-4-((2-hydroxyphenyl)thio)but-2-en-1- yl)carbamate (150 mg, 0.48 mmol), <strong>[486422-59-7](4-(N,N-dimethylsulfamoyl)phenyl)boronic acid</strong> (219 mg, 0.96 mmol) and pyridine (0.19 mL, 2.39 mmol) in CH2Cl2 (6 mL) at rt was added copper (II) acetate (87 mg, 0.48 mmol) in one lot. The resulting mixture was stirred at this temperature for 16 h. After this time the reaction was diluted by the addition of CH2Cl2 (30 mL), filtered through Celite and washed with aq. HCl (1 M; 20 mL) followed by sat. aq. NaHCO3 (20 mL) and brine (20 mL). The organic phase was then dried (Na2SO4) and concentrated in vacuo. The crude material was purified by flash column, eluting with 25% EtOAc/hexane to afford (Z)-tert-butyl (4-((2-(4-(N,N- dimethylsulfamoyl)phenoxy)phenyl)thio)-3-fluorobut-2-en-1-yl)carbamate (80 mg, 34%) as a yellow oil.1H-NMR (300 MHz; CDCl3) d ppm: 1.45 (9H, s), 2.73 (6H, s), 3.55 (2H, d, J = 17.1 Hz), 3.73 (2H, app. t, J = 5.6 Hz), 4.46 (1H, br. s), 4.80 (1H, dt, J = 34.8, 6.8 Hz), 7.02 (2H, d, J = 8.7 Hz), 7.06 (1H, dd, J = 8.2, 1.0 Hz), 7.24 (1H, ddd, J = 7.5, 7.5, 1.1 Hz), 7.35 (1H, ddd, J = 7.6, 7.6, 1.6 Hz), 7.52 (1H, dd, J = 7.7, 1.5 Hz), 7.75 (2H, d, J = 8.6 Hz).

Reference： [1]Patent: WO2020/24017,2020,A1 .Location in patent: Paragraph 0297

30
[ 98-58-8 ]
[ 486422-59-7 ]

Reference： [1]Patent: WO2020/24017,2020,A1

31
[ 486422-04-2 ]
[ 7732-18-5 ]
[ 486422-59-7 ]

Yield	Reaction Conditions	Operation in experiment
91%		To a stirring solution of N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2- yl)benzenesulfonamide (1.00 g, 2.25 mmol) in THF (20 mL) and water (5 mL) at 0 C was added sodium periodate (2.06 g, 9.64 mmol). The mixture was stirred for 5 min at this temperature and then allowed to warm to rt and stirred for a further 30 min. Aqueous HCl (1 M; 1.57 mL, 1.57 mmol) was added and the resulting mixture stirred at rt for a further 1 h. The reaction mixture was diluted with water (30 mL) and extracted with EtOAc (20 mL x 3). The organic layers were then combined and washed (brine), dried (Na2SO4) and concentrated in vacuo. The crude material was purified by flash column, eluting with 50% EtOAc/hexane followed by 10% MeOH in 50% EtOAc/hexane to afford (4-(N,N-dimethylsulfamoyl)phenyl)boronic acid (470 mg, 91%) as a brown solid.1H-NMR (300 MHz; CD3OD) d ppm: 2.69 (6H, s), 7.75 (2H, d, J = 8.2 Hz), 7.88-7.98 (2H, m).

Reference： [1]Patent: WO2020/24017,2020,A1 .Location in patent: Paragraph 0296

32
[ 707-60-8 ]
[ 486422-59-7 ]

Reference： [1]Patent: WO2020/24017,2020,A1

33
[ 486422-59-7 ]
[ 126-30-7 ]
[ 2911554-55-5 ]

Yield	Reaction Conditions	Operation in experiment
87%	With magnesium sulfate In diethyl ether at 25℃; for 18h; Inert atmosphere; Glovebox; Sealed tube;

Reference： [1]Lalloo, Naish; Malapit, Christian A.; Taimoory, S. Maryamdokht; Brigham, Conor E.; Sanford, Melanie S. [Journal of the American Chemical Society, 2021, vol. 143, # 44, p. 18617 - 18625]

34
[ 486422-59-7 ]
[ 2616481-18-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: magnesium sulfate / diethyl ether / 18 h / 25 °C / Inert atmosphere; Glovebox; Sealed tube 2: bis(tri-ortho-tolylphosphine)palladium⁽⁰⁾; dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane / toluene; tetrahydrofuran / 6 h / 150 °C / Inert atmosphere; Glovebox; Sealed tube

35
[ 486422-59-7 ]
[ 2770929-48-9 ]
[ 2770929-77-4 ]

Yield	Reaction Conditions	Operation in experiment
51%	Stage #1: 2,2-dimethyl-1-morpholinobut-3-en-1-one With palladium trifluoromethanesulfonate; 5,5′-bis(trifluoromethyl)-2,2′-bipyridine In 1,2-dichloro-ethane at 20℃; for 0.166667h; Sealed tube; Stage #2: {4-[(dimethylamino)sulfonyl]phenyl}boronic acid With N-(benzenesulfonyl)-N-fluorobenzenesulfonamide; silver(I) oxide In 1,2-dichloro-ethane at 80℃; for 1h; Molecular sieve;

Reference： [1]Fujii, Takuji; Gallarati, Simone; Corminboeuf, Clémence; Wang, Qian; Zhu, Jieping [Journal of the American Chemical Society, 2022, vol. 144, # 20, p. 8920 - 8926]

36
[ 486422-59-7 ]
[ 2816115-49-6 ]
[ 2816114-49-3 ]

Yield	Reaction Conditions	Operation in experiment
7.6%	With dichloro[ 1,1’-bis(di-tert-butylphosphino)ferrocene]palladium (II); potassium carbonate In lithium hydroxide monohydrate; acetonitrile at 60℃; for 12h; Inert atmosphere;	124 Example 124: C125 Compound Under N2 protection,To compound 10-1 (100 mg, 0.18 mmol),Compound 124_1 (52 mg, 0.24 mmol)and K 2CO 3 (76 mg, 0.55 mmol)in a solution of MeCN (5 mL) and H 2 O (1 mL),Pd(dtbpf)Cl2 (12 mg, 0.02 mmol) was added.The reaction mixture was heated to 60 °C and stirred for 12 h.The reaction was monitored by LCMS until the disappearance of starting material.The reaction solution was purified by Prep-HPLC (0.01% FA in MeCN) to obtain compound C125 (9 mg, yield 7.6%).

Reference： [1]Current Patent Assignee: HUADONG MEDICINE CO., LTD. - WO2022/166920, 2022, A1 Location in patent: Page/Page column 140

37
[ 109-04-6 ]
[ 486422-59-7 ]
[ 2848647-68-5 ]

Yield	Reaction Conditions	Operation in experiment
75 %	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In ethanol; water; toluene Inert atmosphere; Reflux;

38
[ 486422-59-7 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / toluene; ethanol; water / Inert atmosphere; Reflux 2: sodium carbonate; sodium iodide; C₁₇H₂₄N₅Ru⁽¹⁺⁾*F₆P^(1-) / 1-methyl-pyrrolidin-2-one / 24 h / 50 °C / Sealed tube; Inert atmosphere
	Multi-step reaction with 2 steps 1: sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / toluene; ethanol; water / Inert atmosphere; Reflux 2: sodium carbonate; sodium iodide; C₁₇H₂₄N₅Ru⁽¹⁺⁾*F₆P^(1-) / 1-methyl-pyrrolidin-2-one / 24 h / 70 °C / Sealed tube; Inert atmosphere

Reference： [1]Hogg, Ashley; Wheatley, Matthew; Domingo-Legarda, Pablo; Carral-Menoyo, Asier; Cottam, Naomi; Larrosa, Igor [Journal of the American Chemical Society, 2022, vol. 2, # 11, p. 2529 - 2538]
[2]Hogg, Ashley; Wheatley, Matthew; Domingo-Legarda, Pablo; Carral-Menoyo, Asier; Cottam, Naomi; Larrosa, Igor [Journal of the American Chemical Society, 2022, vol. 2, # 11, p. 2529 - 2538]

39
[ 486422-59-7 ]
[ 2848647-52-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / toluene; ethanol; water / Inert atmosphere; Reflux 2: sodium carbonate; sodium iodide; C₁₇H₂₄N₅Ru⁽¹⁺⁾*F₆P^(1-) / 1-methyl-pyrrolidin-2-one / 24 h / 70 °C / Sealed tube; Inert atmosphere

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H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 486422-59-7 ] {[proInfo.proName]}

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[ 486422-59-7 ] Synthesis Path-Downstream 1~39

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Organoboron

Aryls

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Sulfamides

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[ 486422-59-7 ]