[ CAS No. 92748-09-9 ] {[proInfo.proName]}

Name: 92748-09-9|2-Bromobenzenesulfonamide|98%
Brand: Ambeed
SKU: A779750
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Quality Control of [ 92748-09-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 92748-09-9 ]

Product Details of [ 92748-09-9 ]

CAS No. :	92748-09-9	MDL No. :	MFCD00173662
Formula :	C₆H₆BrNO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSFGGXNLZUSHHS-UHFFFAOYSA-N
M.W :	236.09	Pubchem ID :	2801263
Synonyms :

Calculated chemistry of [ 92748-09-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.14
TPSA :	68.54 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.19 mg/ml ; 0.00505 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	2.01 mg/ml ; 0.00852 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.355 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Safety of [ 92748-09-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 92748-09-9 ]

* 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 [ 92748-09-9 ]

[ 92748-09-9 ] Synthesis Path-Downstream 1~88

1
[ 75-15-0 ]
[ 92748-09-9 ]
2-Bromo-N-dimercaptomethylene-benzenesulfonamide [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1993,vol. 46,p. 873 - 886

2
[ 92748-09-9 ]
[ 107786-57-2 ]
[ 126502-30-5 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1781 - 1790

3
[ 92748-09-9 ]
[ 107786-94-7 ]
[ 126502-34-9 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1781 - 1790

4
[ 92748-09-9 ]
[ 145889-26-5 ]
4-<<5-<(2-ethylbyrtyl)carbamoyl>-1-methylindol-3-yl>methyl>-3-methoxy-N-<(2-bromophenyl)sulfonyl>benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 394 - 409

5
[ 92748-09-9 ]
[ 85083-59-6 ]
[ 149552-40-9 ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 6105 - 6106

6
[ 92748-09-9 ]
[ 155953-81-4 ]
4-<<5-<((R,S)-2-ethyl-4,4,4-trifluorobutyl)carbamoyl>-1-methylindol-3-yl>methyl>-3-methoxy-N-<(2-bromophenyl)sulfonyl>benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 1282 - 1297

7
[ 2905-25-1 ]
[ 92748-09-9 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonia; In tetrahydrofuran; at 5℃; for 0.333333h;	Ammonia (50ML) was added to a stirred solution of 2-bromo BENZENESULPHONYL chloride (5. 0g) in tetrahydrofuran (100MI) at 5C. The mixture was stirred for 20 min and then evaporated to dryness and then the residual solid was triturated with water. The solid was collected by filtration and suspended in DICHLOROMETHANE (100ml). 4- (Dimethylamino) pyridine (0.25 g) and triethylamine (3. 2MOI) were added, followed by di- tert-butyl dicarbonate (5.8 g) and the solution was stirred at ambient temperature for 1h. The solution was washed with 1 M hydrochloric acid, water and dried (NA2SO4). The solvent was evaporated to give the title compound (5.8g). LCMS RT = 3.08 min.
	With ammonium hydroxide; In acetonitrile; at 0 - 20℃; for 1h;Inert atmosphere;	General procedure: In a 50 ml RB flask, sulfonyl chloride (500 mg) was taken in acetonitrile (5 ml) and the solution was cooled to 0 deg. Cel. To this aqueous ammonia solution (1.5 ml) was added dropwise. RM was then stirred at RT for 1 hr. RM was evaporated to dryness and the residue was then trichirated with minimum water and suspension was filtered and solid was dried to get the sulfonamide as solid.

Reference： [1]Liebigs Annales,1995,p. 1253 - 1258
[2]Patent: WO2004/39762,2004,A1 .Location in patent: Page 48
[3]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 2222 - 2225
[4]Organic Letters,2015,vol. 17,p. 242 - 245
[5]Bioorganic and Medicinal Chemistry Letters,2018,vol. 28,p. 3155 - 3160

8
[ 92748-09-9 ]
[ 68-12-2 ]
1-Bromo-N-<(dimethylamino)methylene>benzene-2-sulfonamide [ No CAS ]

Reference： [1]Liebigs Annales,1995,p. 1253 - 1258

9
[ 92748-09-9 ]
[ 4637-24-5 ]
1-Bromo-N-<(dimethylamino)methylene>benzene-2-sulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 20℃; for 1.5h;	2-Bromo-N-[1-dimethylaminometh-(E)-ylidene]benzenesulfonamide 1,1-Dimethoxy-N,N-dimethylmethanamine (14.6 mL, 104 mmol) was added to <strong>[92748-09-9]2-bromobenzene-1-sulfonamide</strong> (20.4 g, 86.4 mmol) in DMF (56 mL, 720 mmol). The mixture was stirred at room temperature for about 90 minutes. A solution of sodium hydrogen sulfate (1.7 g, 14 mmol) in water (170 mL, 9400 mmol) was cooled to 0 C. and then added to the mixture. The precipitate was filtered, washed with water, and dried to yield 2-bromo-N-[1-dimethylaminometh-(E)-ylidene]benzenesulfonamide as a white solid (24.3 g).
		Preparation 52-Bromo-N-[1-dimethylaminometh-(E)-ylidene]benzenesulfonamide1,1-Dimethoxy-N,N-dimethylmethanamine (14.6 mL, 104 mmol) was added to a solution of <strong>[92748-09-9]2-bromobenzene-1-sulfonamide</strong> (20.4 g, 86.4 mmol) in DMF (56 mL, 720 mmol) and the resulting solution was stirred at room temperature for 90 minutes. A solution of sodium hydrogen sulfate (1.7 g, 14 mmol) in water (170 mL, 9.4 mol) was cooled at 0 C. and then added to the reaction mixture. The precipitate was filtered, washed with water, and dried to yield the title compound (24.3 g) as a white solid.
	In N,N-dimethyl-formamide; at 20℃; for 1.5h;Inert atmosphere;	1,1-Dimethoxy-N,N-dimethylmethanamine (14.6 mL, 104 mmol) was added to a solution of <strong>[92748-09-9]2-bromobenzene-1-sulfonamide</strong> (20.4 g, 86.4 mmol) in DMF (56 mL, 720 mmol) and the resulting solution was stirred at room temperature for 90 minutes. A solution of sodium hydrogen sulfate (1.7 g, 14 mmol) in water (170 mL, 9.4 mol) was cooled at 0 C. and then added to the reaction mixture. The precipitate was filtered, washed with water, and dried to yield 2-bromo-N-[1-dimethylaminometh-(E)-ylidene]benzenesulfonamide (24.3 g) as a white solid.

Reference： [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 2357 - 2377
[2]Patent: US2008/318951,2008,A1 .Location in patent: Page/Page column 65
[3]Patent: US2011/9409,2011,A1 .Location in patent: Page/Page column 27
[4]Patent: US2011/178101,2011,A1 .Location in patent: Page/Page column 31

10
[ 110-78-1 ]
[ 92748-09-9 ]
[ 156972-89-3 ]

Reference： [1]Synthesis,1996,p. 1325 - 1330

11
[ 87199-17-5 ]
[ 92748-09-9 ]
[ 221289-07-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 217 - 221

12
[ 872-85-5 ]
[ 92748-09-9 ]
[ 292638-85-8 ]
2-[(2-bromo-benzenesulfonylamino)-pyridin-4-yl-methyl]-acrylic acid methyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 8591 - 8593

13
[ 92748-09-9 ]
[ 104-88-1 ]
[ 292638-85-8 ]
[ 917369-90-5 ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 8591 - 8593

14
[ 92748-09-9 ]
7-(4-chloro-phenyl)-6,7-dihydro-5-thia-6-aza-benzocycloheptene 5,5-dioxide [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 8591 - 8593

15
[ 92748-09-9 ]
5,5-dioxo-7-pyridin-4-yl-6,7-dihydro-5H-5λ⁶-thia-6-aza-benzocycloheptene-8-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 8591 - 8593

16
[ 92748-09-9 ]
7-(4-chloro-phenyl)-5,5-dioxo-6,7-dihydro-5H-5λ⁶-thia-6-aza-benzocycloheptene-8-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 8591 - 8593

17
[ 92748-09-9 ]
7-(4-chloro-phenyl)-5,5-dioxo-6,7-dihydro-5H-5λ⁶-thia-6-aza-benzocycloheptene-8-carboxylic acid dimethylamide [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 8591 - 8593

18
[ 92748-09-9 ]
[ 352615-90-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 217 - 221

19
[ 92748-09-9 ]
2'-Sulfamoyl-biphenyl-4-carboxylic acid [(E)-3-(5-carbamimidoyl-2-hydroxy-phenyl)-allyl]-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 217 - 221

20
[ 92748-09-9 ]
2'-Sulfamoyl-biphenyl-4-carboxylic acid {(E)-3-[5-cyano-2-(2-methoxy-ethoxymethoxy)-phenyl]-allyl}-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 217 - 221

21
[ 92748-09-9 ]
4-Hydroxy-3-{(E)-3-[(2'-sulfamoyl-biphenyl-4-carbonyl)-amino]-propenyl}-benzimidic acid ethyl ester; hydrochloride [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 217 - 221

22
[ 92748-09-9 ]
[ 144628-52-4 ]

Reference： [1]Synthesis,1996,p. 1325 - 1330
[2]Journal of Medicinal Chemistry,1995,vol. 38,p. 2357 - 2377

23
[ 92748-09-9 ]
[ 144628-51-3 ]

Reference： [1]Synthesis,1996,p. 1325 - 1330
[2]Journal of Medicinal Chemistry,1995,vol. 38,p. 2357 - 2377

24
[ 92748-09-9 ]
[ 156972-85-9 ]

Reference： [1]Synthesis,1996,p. 1325 - 1330

25
[ 92748-09-9 ]
[ 164722-38-7 ]

Reference： [1]Synthesis,1996,p. 1325 - 1330

26
[ 92748-09-9 ]
C₂₂H₂₄N₄O₅S [ No CAS ]

Reference： [1]Synthesis,1996,p. 1325 - 1330

27
[ 92748-09-9 ]
[ 164722-36-5 ]

Reference： [1]Synthesis,1996,p. 1325 - 1330

28
[ 92748-09-9 ]
[ 184287-40-9 ]

Reference： [1]Synthesis,1996,p. 1325 - 1330

29
[ 92748-09-9 ]
N-<(Dimethylamino)methylene>-4'-methyl-(1,1'-biphenyl)-2-sulfonamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 2357 - 2377
[2]Patent: US2011/178101,2011,A1

30
[ 92748-09-9 ]
4'-(bromomethyl)-N-<(dimethylamino)methylene>-(1,1'-biphenyl)-2-sulfonamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 2357 - 2377
[2]Patent: US2011/178101,2011,A1

31
[ 92748-09-9 ]
[ 164412-83-3 ]