4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide

C20H23ClN2O3S — CID 1428600

IUPAC4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-15-18(21)7-6-8-19(15)22-20(24)16-9-11-17(12-10-16)27(25,26)23-13-4-2-3-5-14-23/h6-12H,2-5,13-14H2,1H3,(H,22,24)
InChIKeyCTXICJNDDREUTF-UHFFFAOYSA-N
MW406.94 g/mol
LogP4.47
Rot. Bonds4

About 4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide (PubChem CID 1428600) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide
PubChem CID1428600
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-15-18(21)7-6-8-19(15)22-20(24)16-9-11-17(12-10-16)27(25,26)23-13-4-2-3-5-14-23/h6-12H,2-5,13-14H2,1H3,(H,22,24)
InChIKeyCTXICJNDDREUTF-UHFFFAOYSA-N
XLogP4.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-2-methylphenyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26115158
N-(3-chloro-2-methylphenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 18074383
4-pyrrolidin-1-ylsulfonyl-N-[2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]phenyl]benzamide
CID 4313341
N-(3-chloro-2-methylphenyl)-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083596
N-[2-(azepan-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 22831307
N-(2-piperidin-1-ylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 7550938
5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4246543
4-chloro-N-(2,3-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2599735
4-(azepan-1-ylsulfonyl)-N-(3-chlorophenyl)benzamide
CID 2665161
4-(azepan-1-ylsulfonyl)-N-(5-chloro-2-fluorophenyl)benzamide
CID 8759383
4-(azepan-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 71904572
(3R)-N-(3-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 1081678

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide (CID 1428600) is 4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide is Cc1c(Cl)cccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide?
The InChIKey is CTXICJNDDREUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-15-18(21)7-6-8-19(15)22-20(24)16-9-11-17(12-10-16)27(25,26)23-13-4-2-3-5-14-23/h6-12H,2-5,13-14H2,1H3,(H,22,24).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide has a molecular weight of 406.94 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide is sourced from PubChem (CID 1428600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).