4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide

C23H33N3O4S — CID 53059735

IUPAC4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NCc2ccc(OC(C)C)cc2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H33N3O4S/c1-16(2)30-20-11-9-19(10-12-20)15-24-23(27)21-17(3)22(18(4)25-21)31(28,29)26-13-7-5-6-8-14-26/h9-12,16,25H,5-8,13-15H2,1-4H3,(H,24,27)
InChIKeyKFYSOGIZDCMWFJ-UHFFFAOYSA-N
MW447.60 g/mol
LogP3.91
Rot. Bonds7

About 4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide

4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 53059735) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID53059735
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NCc2ccc(OC(C)C)cc2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H33N3O4S/c1-16(2)30-20-11-9-19(10-12-20)15-24-23(27)21-17(3)22(18(4)25-21)31(28,29)26-13-7-5-6-8-14-26/h9-12,16,25H,5-8,13-15H2,1-4H3,(H,24,27)
InChIKeyKFYSOGIZDCMWFJ-UHFFFAOYSA-N
XLogP3.91
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-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

2-methyl-5-piperidin-1-ylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46772880
5-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55761698
2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 53281743
3,5-dimethyl-N-(4-propan-2-ylphenyl)-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059438
N-[(4-propan-2-yloxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55588225
2-methoxyethyl 2,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55719061
4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059649
N-[(3-piperidin-1-ylsulfonylphenyl)methyl]-4-propan-2-yloxybenzamide
CID 66872598
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
CID 53059518
3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059455
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55909982
N-(2-methoxyphenyl)-3,5-dimethyl-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059485

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide (CID 53059735) is 4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NCc2ccc(OC(C)C)cc2)c(C)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is KFYSOGIZDCMWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-16(2)30-20-11-9-19(10-12-20)15-24-23(27)21-17(3)22(18(4)25-21)31(28,29)26-13-7-5-6-8-14-26/h9-12,16,25H,5-8,13-15H2,1-4H3,(H,24,27).
What are the key properties of 4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-3,5-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 53059735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).