5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide

C22H28N2O3S — CID 53281830

IUPAC5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-16-8-11-21(18(3)14-16)23-22(25)20-15-19(10-9-17(20)2)28(26,27)24-12-6-4-5-7-13-24/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,23,25)
InChIKeyJMSOZBPZOQDZGN-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.43
Rot. Bonds4

About 5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide

5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide (PubChem CID 53281830) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide
PubChem CID53281830
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-16-8-11-21(18(3)14-16)23-22(25)20-15-19(10-9-17(20)2)28(26,27)24-12-6-4-5-7-13-24/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,23,25)
InChIKeyJMSOZBPZOQDZGN-UHFFFAOYSA-N
XLogP4.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968828
N-(2,4-dimethylphenyl)-2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43853676
N-(4-fluoro-2-methylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26239904
5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
CID 53281813
N-(3,5-dimethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 29176549
N-(3,5-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26696294
N-(5-amino-2-methylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 120568671
N-(2,3-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26538419
N-(4-iodophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26638354
N-(2-ethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8839499
2-methyl-N-(2-phenylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26727569
N-(2,4-dimethylphenyl)-4-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 6503249

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide (CID 53281830) is 5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide is Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c(C)c1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide?
The InChIKey is JMSOZBPZOQDZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-8-11-21(18(3)14-16)23-22(25)20-15-19(10-9-17(20)2)28(26,27)24-12-6-4-5-7-13-24/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,23,25).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide?
5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide has a molecular weight of 400.54 g/mol, XLogP of 4.43, 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)-N-(2,4-dimethylphenyl)-2-methylbenzamide is sourced from PubChem (CID 53281830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).