4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide

C20H27N3O3S — CID 53087324

IUPAC4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)cn2C)cc1
InChIInChI=1S/C20H27N3O3S/c1-3-16-8-10-17(11-9-16)21-20(24)19-14-18(15-22(19)2)27(25,26)23-12-6-4-5-7-13-23/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,21,24)
InChIKeyPPZJDYDJXALNKT-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.40
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide

4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 53087324) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
PubChem CID53087324
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)cn2C)cc1
InChIInChI=1S/C20H27N3O3S/c1-3-16-8-10-17(11-9-16)21-20(24)19-14-18(15-22(19)2)27(25,26)23-12-6-4-5-7-13-23/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,21,24)
InChIKeyPPZJDYDJXALNKT-UHFFFAOYSA-N
XLogP3.40
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-1-methyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 53087257
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
N-(4-tert-butylphenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27873802
N-[4-[ethyl(propan-2-yl)amino]phenyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46410219
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27896718
1-methyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 56577539
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717
1-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55630703
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
1-methyl-N-[3-(propanoylamino)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55573958
(3R)-1-[[4-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]phenyl]methyl]piperidine-3-carboxamide
CID 95249956
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide (CID 53087324) is 4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide is CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)cn2C)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is PPZJDYDJXALNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-3-16-8-10-17(11-9-16)21-20(24)19-14-18(15-22(19)2)27(25,26)23-12-6-4-5-7-13-23/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,21,24).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide?
4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 53087324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).