N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide

C29H32N4O3S — CID 52940811

IUPACN-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C29H32N4O3S/c1-21-27(29(34)31-18-7-19-32(2)3)20-28(33(21)25-14-16-26(17-15-25)37(30,35)36)24-12-10-23(11-13-24)22-8-5-4-6-9-22/h4-6,8-17,20H,7,18-19H2,1-3H3,(H,31,34)(H2,30,35,36)
InChIKeyNEUZRRALKRBPKV-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.45
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide

N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (PubChem CID 52940811) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
PubChem CID52940811
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC NameN-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C29H32N4O3S/c1-21-27(29(34)31-18-7-19-32(2)3)20-28(33(21)25-14-16-26(17-15-25)37(30,35)36)24-12-10-23(11-13-24)22-8-5-4-6-9-22/h4-6,8-17,20H,7,18-19H2,1-3H3,(H,31,34)(H2,30,35,36)
InChIKeyNEUZRRALKRBPKV-UHFFFAOYSA-N
XLogP4.45
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (CID 52940811) is N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The InChIKey is NEUZRRALKRBPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-21-27(29(34)31-18-7-19-32(2)3)20-28(33(21)25-14-16-26(17-15-25)37(30,35)36)24-12-10-23(11-13-24)22-8-5-4-6-9-22/h4-6,8-17,20H,7,18-19H2,1-3H3,(H,31,34)(H2,30,35,36).
What are the key properties of N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide has a molecular weight of 516.67 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 52940811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).