3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide

C19H27ClN2O3S — CID 1216844

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H27ClN2O3S/c20-17-11-10-15(19(23)21-16-8-4-3-5-9-16)14-18(17)26(24,25)22-12-6-1-2-7-13-22/h10-11,14,16H,1-9,12-13H2,(H,21,23)
InChIKeyCHBUBPAJSRQOKU-UHFFFAOYSA-N
MW398.96 g/mol
LogP3.97
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide (PubChem CID 1216844) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
PubChem CID1216844
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H27ClN2O3S/c20-17-11-10-15(19(23)21-16-8-4-3-5-9-16)14-18(17)26(24,25)22-12-6-1-2-7-13-22/h10-11,14,16H,1-9,12-13H2,(H,21,23)
InChIKeyCHBUBPAJSRQOKU-UHFFFAOYSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide
CID 97076654
4-chloro-3-piperidin-1-ylsulfonyl-N-(1-propylpiperidin-4-yl)benzamide
CID 9264502
N-cyclopentyl-4-pyrrolidin-1-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46349079
4-chloro-N-cyclohexyl-3-methylsulfonylbenzamide
CID 17456227
3-(azepan-1-ylsulfonyl)-4-chloro-N-(cyclopentylmethyl)benzamide
CID 39212135
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 21174681
N-cyclopropyl-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 27005624
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-N-cyclopentyl-3-(methylsulfamoyl)benzamide
CID 9213864

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide (CID 1216844) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide is O=C(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide?
The InChIKey is CHBUBPAJSRQOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3S/c20-17-11-10-15(19(23)21-16-8-4-3-5-9-16)14-18(17)26(24,25)22-12-6-1-2-7-13-22/h10-11,14,16H,1-9,12-13H2,(H,21,23).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide has a molecular weight of 398.96 g/mol, XLogP of 3.97, 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)-4-chloro-N-cyclohexylbenzamide is sourced from PubChem (CID 1216844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).