1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide

C21H20N4O4S2 — CID 2963171

IUPAC1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1
InChIInChI=1S/C21H20N4O4S2/c1-14-2-6-17(7-3-14)25-13-15(12-19(25)26)20(27)23-16-4-8-18(9-5-16)31(28,29)24-21-22-10-11-30-21/h2-11,15H,12-13H2,1H3,(H,22,24)(H,23,27)
InChIKeyAEXMXKXAOIRHKH-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.24
Rot. Bonds6

About 1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide

1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 2963171) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID2963171
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1
InChIInChI=1S/C21H20N4O4S2/c1-14-2-6-17(7-3-14)25-13-15(12-19(25)26)20(27)23-16-4-8-18(9-5-16)31(28,29)24-21-22-10-11-30-21/h2-11,15H,12-13H2,1H3,(H,22,24)(H,23,27)
InChIKeyAEXMXKXAOIRHKH-UHFFFAOYSA-N
XLogP3.24
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide (CID 2963171) is 1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is AEXMXKXAOIRHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-14-2-6-17(7-3-14)25-13-15(12-19(25)26)20(27)23-16-4-8-18(9-5-16)31(28,29)24-21-22-10-11-30-21/h2-11,15H,12-13H2,1H3,(H,22,24)(H,23,27).
What are the key properties of 1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 2963171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).