4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

C20H26ClN3O3S — CID 53059664

IUPAC4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCCCCC2)c1C
InChIInChI=1S/C20H26ClN3O3S/c1-13-12-16(21)8-9-17(13)23-20(25)18-14(2)19(15(3)22-18)28(26,27)24-10-6-4-5-7-11-24/h8-9,12,22H,4-7,10-11H2,1-3H3,(H,23,25)
InChIKeyQIBMFKSCAIMSHY-UHFFFAOYSA-N
MW423.97 g/mol
LogP4.41
Rot. Bonds4

About 4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 53059664) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID53059664
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCCCCC2)c1C
InChIInChI=1S/C20H26ClN3O3S/c1-13-12-16(21)8-9-17(13)23-20(25)18-14(2)19(15(3)22-18)28(26,27)24-10-6-4-5-7-11-24/h8-9,12,22H,4-7,10-11H2,1-3H3,(H,23,25)
InChIKeyQIBMFKSCAIMSHY-UHFFFAOYSA-N
XLogP4.41
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-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

N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53005325
N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
CID 53059552
4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059704
N-(2-methoxyphenyl)-3,5-dimethyl-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059485
3,5-dimethyl-N-(4-propan-2-ylphenyl)-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059438
N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53005326
N-(4-chloro-2-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9003684
methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26114629
N-(4-chloro-2-methylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322360
2-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334377
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
N-(4-chloro-2-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968876

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 53059664) is 4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCCCCC2)c1C.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is QIBMFKSCAIMSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-13-12-16(21)8-9-17(13)23-20(25)18-14(2)19(15(3)22-18)28(26,27)24-10-6-4-5-7-11-24/h8-9,12,22H,4-7,10-11H2,1-3H3,(H,23,25).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 423.97 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 53059664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).