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

C21H29N3O3S — CID 53059704

IUPAC4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCCCC3)c2C)c1
InChIInChI=1S/C21H29N3O3S/c1-14-11-15(2)13-18(12-14)23-21(25)19-16(3)20(17(4)22-19)28(26,27)24-9-7-5-6-8-10-24/h11-13,22H,5-10H2,1-4H3,(H,23,25)
InChIKeyOFCXLIUYHYZNHN-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.07
Rot. Bonds4

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

4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 53059704) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID53059704
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCCCC3)c2C)c1
InChIInChI=1S/C21H29N3O3S/c1-14-11-15(2)13-18(12-14)23-21(25)19-16(3)20(17(4)22-19)28(26,27)24-9-7-5-6-8-10-24/h11-13,22H,5-10H2,1-4H3,(H,23,25)
InChIKeyOFCXLIUYHYZNHN-UHFFFAOYSA-N
XLogP4.07
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-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-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53005326
3,5-dimethyl-N-(4-propan-2-ylphenyl)-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059438
4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059664
3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059455
3,5-dimethyl-N-(4-methylphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059631
N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53005325
N-(2-methoxyphenyl)-3,5-dimethyl-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059485
N-(3,5-dimethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2710141
N-(3-methoxyphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059573
N-(4-ethylphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059589
N-(3,5-dimethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 29176549
4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 53059735

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 53059704) is 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is Cc1cc(C)cc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCCCC3)c2C)c1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is OFCXLIUYHYZNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-14-11-15(2)13-18(12-14)23-21(25)19-16(3)20(17(4)22-19)28(26,27)24-9-7-5-6-8-10-24/h11-13,22H,5-10H2,1-4H3,(H,23,25).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 4.07, 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-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 53059704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).