5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide

C21H26N2O3S — CID 53281813

IUPAC5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C
InChIInChI=1S/C21H26N2O3S/c1-16-11-12-18(27(25,26)23-13-7-3-4-8-14-23)15-19(16)21(24)22-20-10-6-5-9-17(20)2/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,22,24)
InChIKeyBDTGIJNFSRQJRM-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.12
Rot. Bonds4

About 5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide

5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide (PubChem CID 53281813) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
PubChem CID53281813
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C
InChIInChI=1S/C21H26N2O3S/c1-16-11-12-18(27(25,26)23-13-7-3-4-8-14-23)15-19(16)21(24)22-20-10-6-5-9-17(20)2/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,22,24)
InChIKeyBDTGIJNFSRQJRM-UHFFFAOYSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2-methylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1216575
N-(2,3-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26538419
N-(2-ethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8839499
2-methyl-N-(2-phenylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26727569
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methylphenyl)benzamide
CID 7946811
5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide
CID 53281830
N-(5-amino-2-methylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 120568671
N-(4-fluoro-2-methylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26239904
2-methyl-5-piperidin-1-ylsulfonyl-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 26706661
N-(3,5-dimethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 29176549
2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7695778
N-(4-iodophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26638354

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide (CID 53281813) is 5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide is Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide?
The InChIKey is BDTGIJNFSRQJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-11-12-18(27(25,26)23-13-7-3-4-8-14-23)15-19(16)21(24)22-20-10-6-5-9-17(20)2/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,22,24).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide?
5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide has a molecular weight of 386.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 53281813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).