2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide

C30H32N4O3S — CID 52949402

IUPAC2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCN2CCCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C30H32N4O3S/c1-22-28(30(35)32-17-20-33-18-5-6-19-33)21-29(34(22)26-13-15-27(16-14-26)38(31,36)37)25-11-9-24(10-12-25)23-7-3-2-4-8-23/h2-4,7-16,21H,5-6,17-20H2,1H3,(H,32,35)(H2,31,36,37)
InChIKeyILTCNPRHWNWLRZ-UHFFFAOYSA-N
MW528.68 g/mol
LogP4.59
Rot. Bonds8

About 2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide

2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (PubChem CID 52949402) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is 2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
PubChem CID52949402
Molecular FormulaC30H32N4O3S
Molecular Weight528.68 g/mol
Exact Mass528.22
IUPAC Name2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCN2CCCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C30H32N4O3S/c1-22-28(30(35)32-17-20-33-18-5-6-19-33)21-29(34(22)26-13-15-27(16-14-26)38(31,36)37)25-11-9-24(10-12-25)23-7-3-2-4-8-23/h2-4,7-16,21H,5-6,17-20H2,1H3,(H,32,35)(H2,31,36,37)
InChIKeyILTCNPRHWNWLRZ-UHFFFAOYSA-N
XLogP4.59
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (CID 52949402) is 2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCCN2CCCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The InChIKey is ILTCNPRHWNWLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-22-28(30(35)32-17-20-33-18-5-6-19-33)21-29(34(22)26-13-15-27(16-14-26)38(31,36)37)25-11-9-24(10-12-25)23-7-3-2-4-8-23/h2-4,7-16,21H,5-6,17-20H2,1H3,(H,32,35)(H2,31,36,37).
What are the key properties of 2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 52949402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).