2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide

C24H29N3O3S — CID 46458623

IUPAC2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1cccc(C(C)C)c1
InChIInChI=1S/C24H29N3O3S/c1-16(2)20-6-5-7-21(15-20)27-17(3)14-23(18(27)4)24(28)26-13-12-19-8-10-22(11-9-19)31(25,29)30/h5-11,14-16H,12-13H2,1-4H3,(H,26,28)(H2,25,29,30)
InChIKeyNWRMPRANROWKRB-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.84
Rot. Bonds7

About 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide

2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide (PubChem CID 46458623) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide
PubChem CID46458623
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1cccc(C(C)C)c1
InChIInChI=1S/C24H29N3O3S/c1-16(2)20-6-5-7-21(15-20)27-17(3)14-23(18(27)4)24(28)26-13-12-19-8-10-22(11-9-19)31(25,29)30/h5-11,14-16H,12-13H2,1-4H3,(H,26,28)(H2,25,29,30)
InChIKeyNWRMPRANROWKRB-UHFFFAOYSA-N
XLogP3.84
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide (CID 46458623) is 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1cccc(C(C)C)c1.
What is the InChIKey of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide?
The InChIKey is NWRMPRANROWKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-16(2)20-6-5-7-21(15-20)27-17(3)14-23(18(27)4)24(28)26-13-12-19-8-10-22(11-9-19)31(25,29)30/h5-11,14-16H,12-13H2,1-4H3,(H,26,28)(H2,25,29,30).
What are the key properties of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide?
2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 46458623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).