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

C23H28N4O3S — CID 52949544

IUPACN-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H28N4O3S/c1-17-21(23(28)25-14-7-15-26(2)3)16-22(18-8-5-4-6-9-18)27(17)19-10-12-20(13-11-19)31(24,29)30/h4-6,8-13,16H,7,14-15H2,1-3H3,(H,25,28)(H2,24,29,30)
InChIKeyBGUBJDJONYYYEQ-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.78
Rot. Bonds8

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

N-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (PubChem CID 52949544) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
PubChem CID52949544
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H28N4O3S/c1-17-21(23(28)25-14-7-15-26(2)3)16-22(18-8-5-4-6-9-18)27(17)19-10-12-20(13-11-19)31(24,29)30/h4-6,8-13,16H,7,14-15H2,1-3H3,(H,25,28)(H2,24,29,30)
InChIKeyBGUBJDJONYYYEQ-UHFFFAOYSA-N
XLogP2.78
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.78
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-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (CID 52949544) is N-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The InChIKey is BGUBJDJONYYYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-17-21(23(28)25-14-7-15-26(2)3)16-22(18-8-5-4-6-9-18)27(17)19-10-12-20(13-11-19)31(24,29)30/h4-6,8-13,16H,7,14-15H2,1-3H3,(H,25,28)(H2,24,29,30).
What are the key properties of N-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
N-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 2.78, 8 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-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 52949544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).