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

C30H32N4O4S — CID 52945268

IUPAC2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C30H32N4O4S/c1-22-28(30(35)32-15-16-33-17-19-38-20-18-33)21-29(34(22)26-11-13-27(14-12-26)39(31,36)37)25-9-7-24(8-10-25)23-5-3-2-4-6-23/h2-14,21H,15-20H2,1H3,(H,32,35)(H2,31,36,37)
InChIKeyBENZXTSWVQQPGG-UHFFFAOYSA-N
MW544.68 g/mol
LogP3.83
Rot. Bonds8

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

2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (PubChem CID 52945268) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
PubChem CID52945268
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C30H32N4O4S/c1-22-28(30(35)32-15-16-33-17-19-38-20-18-33)21-29(34(22)26-11-13-27(14-12-26)39(31,36)37)25-9-7-24(8-10-25)23-5-3-2-4-6-23/h2-14,21H,15-20H2,1H3,(H,32,35)(H2,31,36,37)
InChIKeyBENZXTSWVQQPGG-UHFFFAOYSA-N
XLogP3.83
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (CID 52945268) is 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCCN2CCOCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The InChIKey is BENZXTSWVQQPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-22-28(30(35)32-15-16-33-17-19-38-20-18-33)21-29(34(22)26-11-13-27(14-12-26)39(31,36)37)25-9-7-24(8-10-25)23-5-3-2-4-6-23/h2-14,21H,15-20H2,1H3,(H,32,35)(H2,31,36,37).
What are the key properties of 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 52945268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).