3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide

C20H22Cl2N2O3S — CID 5155963

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H22Cl2N2O3S/c21-17-8-5-15(6-9-17)14-23-20(25)16-7-10-18(22)19(13-16)28(26,27)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14H2,(H,23,25)
InChIKeyBMTBCFJXRWLYOF-UHFFFAOYSA-N
MW441.38 g/mol
LogP4.49
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide (PubChem CID 5155963) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
PubChem CID5155963
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H22Cl2N2O3S/c21-17-8-5-15(6-9-17)14-23-20(25)16-7-10-18(22)19(13-16)28(26,27)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14H2,(H,23,25)
InChIKeyBMTBCFJXRWLYOF-UHFFFAOYSA-N
XLogP4.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26533312
4-chloro-3-piperidin-1-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide
CID 2524943
4-chloro-N-[2-(4-chlorophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92532196
4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(2,5-diethylphenyl)methyl]benzamide
CID 100719790
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2704676
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 24589970
4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998
3-(azepan-1-ylsulfonyl)-4-chloro-N-(cyclopentylmethyl)benzamide
CID 39212135
3-chloro-4-hydroxy-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 18116541
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide (CID 5155963) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide is O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide?
The InChIKey is BMTBCFJXRWLYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c21-17-8-5-15(6-9-17)14-23-20(25)16-7-10-18(22)19(13-16)28(26,27)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14H2,(H,23,25).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide has a molecular weight of 441.38 g/mol, XLogP of 4.49, 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-[(4-chlorophenyl)methyl]benzamide is sourced from PubChem (CID 5155963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).