2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide

C25H30N4O3S — CID 52941031

IUPAC2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCN2CCCCC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H30N4O3S/c1-19-23(25(30)27-14-17-28-15-6-3-7-16-28)18-24(20-8-4-2-5-9-20)29(19)21-10-12-22(13-11-21)33(26,31)32/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3,(H,27,30)(H2,26,31,32)
InChIKeyDTUZGPYMJVDSBV-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.32
Rot. Bonds7

About 2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide

2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (PubChem CID 52941031) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
PubChem CID52941031
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCN2CCCCC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H30N4O3S/c1-19-23(25(30)27-14-17-28-15-6-3-7-16-28)18-24(20-8-4-2-5-9-20)29(19)21-10-12-22(13-11-21)33(26,31)32/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3,(H,27,30)(H2,26,31,32)
InChIKeyDTUZGPYMJVDSBV-UHFFFAOYSA-N
XLogP3.32
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.32
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-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (CID 52941031) is 2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCCN2CCCCC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The InChIKey is DTUZGPYMJVDSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-19-23(25(30)27-14-17-28-15-6-3-7-16-28)18-24(20-8-4-2-5-9-20)29(19)21-10-12-22(13-11-21)33(26,31)32/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3,(H,27,30)(H2,26,31,32).
What are the key properties of 2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-N-(2-piperidin-1-ylethyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 52941031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).