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

C28H30N4O3S — CID 52942084

IUPACN-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H30N4O3S/c1-20-26(28(33)30-17-18-31(2)3)19-27(32(20)24-13-15-25(16-14-24)36(29,34)35)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-16,19H,17-18H2,1-3H3,(H,30,33)(H2,29,34,35)
InChIKeyAZGMUHIQNYBMER-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.06
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (PubChem CID 52942084) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
PubChem CID52942084
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC NameN-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H30N4O3S/c1-20-26(28(33)30-17-18-31(2)3)19-27(32(20)24-13-15-25(16-14-24)36(29,34)35)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-16,19H,17-18H2,1-3H3,(H,30,33)(H2,29,34,35)
InChIKeyAZGMUHIQNYBMER-UHFFFAOYSA-N
XLogP4.06
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.06
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 N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (CID 52942084) is N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The InChIKey is AZGMUHIQNYBMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-20-26(28(33)30-17-18-31(2)3)19-27(32(20)24-13-15-25(16-14-24)36(29,34)35)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-16,19H,17-18H2,1-3H3,(H,30,33)(H2,29,34,35).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 52942084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).