3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide

C20H22BrClN2O3S — CID 4800375

IUPAC3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(Br)c1
InChIInChI=1S/C20H22BrClN2O3S/c1-14-6-9-18(16(21)12-14)23-20(25)15-7-8-17(22)19(13-15)28(26,27)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,25)
InChIKeyJZNXORPUBPAFIJ-UHFFFAOYSA-N
MW485.83 g/mol
LogP5.23
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide

3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide (PubChem CID 4800375) has the molecular formula C20H22BrClN2O3S and a molecular weight of 485.83 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide
PubChem CID4800375
Molecular FormulaC20H22BrClN2O3S
Molecular Weight485.83 g/mol
Exact Mass484.02
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(Br)c1
InChIInChI=1S/C20H22BrClN2O3S/c1-14-6-9-18(16(21)12-14)23-20(25)15-7-8-17(22)19(13-15)28(26,27)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,25)
InChIKeyJZNXORPUBPAFIJ-UHFFFAOYSA-N
XLogP5.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.83
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide
CID 55796442
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
N-(2-bromo-4-methylphenyl)-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 26775018
4-chloro-N-(2,3-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2599735
4-chloro-N-(2-chloro-4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26693077
4-chloro-N-(2-chloro-4,6-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3972572
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 26620619
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679596

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide (CID 4800375) is 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide is Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(Br)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide?
The InChIKey is JZNXORPUBPAFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O3S/c1-14-6-9-18(16(21)12-14)23-20(25)15-7-8-17(22)19(13-15)28(26,27)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,25).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide?
3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide has a molecular weight of 485.83 g/mol, XLogP of 5.23, 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-(2-bromo-4-methylphenyl)-4-chlorobenzamide is sourced from PubChem (CID 4800375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).