3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide

C21H16BrClFNO3S — CID 148963932

IUPAC3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide
SMILESCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Cc2ccc(Br)cc2F)c1
InChIInChI=1S/C21H16BrClFNO3S/c1-25(18-9-7-17(23)8-10-18)29(27,28)19-4-2-3-15(11-19)21(26)12-14-5-6-16(22)13-20(14)24/h2-11,13H,12H2,1H3
InChIKeyPSJCLLATTBUWNW-UHFFFAOYSA-N
MW496.79 g/mol
LogP5.49
Rot. Bonds6

About 3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide

3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide (PubChem CID 148963932) has the molecular formula C21H16BrClFNO3S and a molecular weight of 496.79 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide
PubChem CID148963932
Molecular FormulaC21H16BrClFNO3S
Molecular Weight496.79 g/mol
Exact Mass494.97
IUPAC Name3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide
SMILESCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Cc2ccc(Br)cc2F)c1
InChIInChI=1S/C21H16BrClFNO3S/c1-25(18-9-7-17(23)8-10-18)29(27,28)19-4-2-3-15(11-19)21(26)12-14-5-6-16(22)13-20(14)24/h2-11,13H,12H2,1H3
InChIKeyPSJCLLATTBUWNW-UHFFFAOYSA-N
XLogP5.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[[3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]-N-methylsulfonylbenzamide
CID 10416149
3-[(4-bromophenyl)-methylsulfamoyl]-N-(4-fluoro-2-methylphenyl)-N-methylbenzamide
CID 76901302
2-(5-bromo-2-fluorophenyl)-1-(3-chlorophenyl)ethanone
CID 55186206
2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)ethanone
CID 107996296
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide
CID 162242000
N-(4-bromophenyl)-N-methyl-3-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 70685342
2-(4-bromo-2-fluorophenyl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114968547
1-(3-bromophenyl)-2-(5-chloro-2-fluorophenyl)ethanone
CID 103047928
N-(4-chloro-2-fluorophenyl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2711755
3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 2345454
N-[2-(4-chlorophenyl)ethyl]-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 27646633

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide (CID 148963932) is 3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide is CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Cc2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide?
The InChIKey is PSJCLLATTBUWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClFNO3S/c1-25(18-9-7-17(23)8-10-18)29(27,28)19-4-2-3-15(11-19)21(26)12-14-5-6-16(22)13-20(14)24/h2-11,13H,12H2,1H3.
What are the key properties of 3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide?
3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide has a molecular weight of 496.79 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 148963932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).