2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide

C21H27N3O3S — CID 31054307

IUPAC2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-6-8-19(9-7-17)23-21(25)16-22-18-10-12-20(13-11-18)28(26,27)24-14-4-2-3-5-15-24/h6-13,22H,2-5,14-16H2,1H3,(H,23,25)
InChIKeyYALZTZBYACYSKB-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.61
Rot. Bonds6

About 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide

2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide (PubChem CID 31054307) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
PubChem CID31054307
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-6-8-19(9-7-17)23-21(25)16-22-18-10-12-20(13-11-18)28(26,27)24-14-4-2-3-5-15-24/h6-13,22H,2-5,14-16H2,1H3,(H,23,25)
InChIKeyYALZTZBYACYSKB-UHFFFAOYSA-N
XLogP3.61
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
2-(2-chloro-4-methylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9099375
2-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17309488
2-(2-fluoro-4-methylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9100939
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(3,5-difluorophenyl)acetamide
CID 42067264
N-(3,4-difluorophenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083905
2-(2,3-dimethylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080738
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 78828634
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826196
2-(2,3-dichloroanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 42069796
N-(2-fluorophenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083962
N-(3-chloro-2-methylphenyl)-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083596

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide (CID 31054307) is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide?
The InChIKey is YALZTZBYACYSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17-6-8-19(9-7-17)23-21(25)16-22-18-10-12-20(13-11-18)28(26,27)24-14-4-2-3-5-15-24/h6-13,22H,2-5,14-16H2,1H3,(H,23,25).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide?
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 31054307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).