3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide

C19H20BrClN2O3S — CID 1079094

IUPAC3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H20BrClN2O3S/c20-15-6-8-16(9-7-15)22-19(24)14-5-10-17(21)18(13-14)27(25,26)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12H2,(H,22,24)
InChIKeyGBGYUZFKJAEERM-UHFFFAOYSA-N
MW471.80 g/mol
LogP4.92
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide

3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide (PubChem CID 1079094) has the molecular formula C19H20BrClN2O3S and a molecular weight of 471.80 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide
PubChem CID1079094
Molecular FormulaC19H20BrClN2O3S
Molecular Weight471.80 g/mol
Exact Mass470.01
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H20BrClN2O3S/c20-15-6-8-16(9-7-15)22-19(24)14-5-10-17(21)18(13-14)27(25,26)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12H2,(H,22,24)
InChIKeyGBGYUZFKJAEERM-UHFFFAOYSA-N
XLogP4.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.80
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide
CID 1328033
4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1039736
3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methylphenyl)benzamide
CID 1521223
3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-fluorophenyl)benzamide
CID 2704881
N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230077
N-(3-Bromo-phenyl)-4-chloro-3-(morpholine-4-sulfonyl)-benzamide
CID 1101791
4-chloro-N-[2-(1-cyclohexen-1-yl)ethyl]-3-{[(3-methylphenyl)amino]sulfonyl}benzamide
CID 1249608
4-chloro-N-[2-(1-cyclohexen-1-yl)ethyl]-3-{[(2-methylphenyl)amino]sulfonyl}benzamide
CID 1263381
N-(4-bromophenyl)-3-[ethyl(phenyl)sulfamoyl]-4-fluorobenzamide
CID 3605573
4-chloro-3-sulfamoyl-N-(4-sulfamoylphenyl)benzamide
CID 8007128
4-chloro-N-[3-(dimethylamino)propyl]-3-[methyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 11834467
N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide
CID 24980850

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide (CID 1079094) is 3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide is O=C(Nc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide?
The InChIKey is GBGYUZFKJAEERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O3S/c20-15-6-8-16(9-7-15)22-19(24)14-5-10-17(21)18(13-14)27(25,26)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12H2,(H,22,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide?
3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide has a molecular weight of 471.80 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(4-bromophenyl)-4-chlorobenzamide is sourced from PubChem (CID 1079094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).