3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide

C23H29ClN2O3S — CID 132674694

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc(C(C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1C
InChIInChI=1S/C23H29ClN2O3S/c1-16-8-9-19(14-17(16)2)18(3)25-23(27)20-10-11-21(24)22(15-20)30(28,29)26-12-6-4-5-7-13-26/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H,25,27)
InChIKeyVRICXJSLERPTFS-UHFFFAOYSA-N
MW449.02 g/mol
LogP5.01
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide (PubChem CID 132674694) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide
PubChem CID132674694
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc(C(C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1C
InChIInChI=1S/C23H29ClN2O3S/c1-16-8-9-19(14-17(16)2)18(3)25-23(27)20-10-11-21(24)22(15-20)30(28,29)26-12-6-4-5-7-13-26/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H,25,27)
InChIKeyVRICXJSLERPTFS-UHFFFAOYSA-N
XLogP5.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94026864
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 132670385
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
4-chloro-N-(1-pyridin-3-ylethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18162991
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883024
N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 133166385
4-methyl-3-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217956
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94020029
4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 38017636
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43876229
4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8733033

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide (CID 132674694) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide is Cc1ccc(C(C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1C.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide?
The InChIKey is VRICXJSLERPTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-16-8-9-19(14-17(16)2)18(3)25-23(27)20-10-11-21(24)22(15-20)30(28,29)26-12-6-4-5-7-13-26/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H,25,27).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide has a molecular weight of 449.02 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 132674694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).