4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide

C20H25N3O4S — CID 24502660

IUPAC4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H25N3O4S/c1-14-7-8-17(22-20(25)18-11-16(13-21-18)15(2)24)12-19(14)28(26,27)23-9-5-3-4-6-10-23/h7-8,11-13,21H,3-6,9-10H2,1-2H3,(H,22,25)
InChIKeyFWEHRNAONVTLDM-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.34
Rot. Bonds5

About 4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide

4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide (PubChem CID 24502660) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide
PubChem CID24502660
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H25N3O4S/c1-14-7-8-17(22-20(25)18-11-16(13-21-18)15(2)24)12-19(14)28(26,27)23-9-5-3-4-6-10-23/h7-8,11-13,21H,3-6,9-10H2,1-2H3,(H,22,25)
InChIKeyFWEHRNAONVTLDM-UHFFFAOYSA-N
XLogP3.34
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide 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

4-acetyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
CID 25443905
4-acetyl-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
CID 9073769
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3,5-difluorobenzamide
CID 3602667
4-(dimethylamino)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 25443715
4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide
CID 86830483
4-(3,5-dimethylpyrazol-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26760146
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-pyrazol-1-ylbenzamide
CID 25443780
2,5-dimethyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 56921836
N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 3541229

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide (CID 24502660) is 4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of 4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is FWEHRNAONVTLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-7-8-17(22-20(25)18-11-16(13-21-18)15(2)24)12-19(14)28(26,27)23-9-5-3-4-6-10-23/h7-8,11-13,21H,3-6,9-10H2,1-2H3,(H,22,25).
What are the key properties of 4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide?
4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 24502660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).