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

C21H20N4O4S2 — CID 2218530

IUPAC(3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](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)/t15-/m1/s1
InChIKeyAEXMXKXAOIRHKH-OAHLLOKOSA-N
MW456.55 g/mol
LogP3.24
Rot. Bonds6

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

(3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 2218530) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID2218530
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name(3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](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)/t15-/m1/s1
InChIKeyAEXMXKXAOIRHKH-OAHLLOKOSA-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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Related Compounds

(3R)-N-[4-(cyclohexylsulfamoyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1249284
5-oxo-1-propan-2-yl-N-[4-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 17119868
1-[4-(dimethylsulfamoyl)phenyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 45495588
N-[4-(dimethylsulfamoyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 85025747
1-(4-methylphenyl)-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide
CID 2963146
1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 17119048
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 41032268
1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17120650
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 40783780
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55581237
(3R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1154558
(3R)-1-(3-methoxyphenyl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40932410

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide (CID 2218530) is (3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide is Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1.
What is the InChIKey of (3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is AEXMXKXAOIRHKH-OAHLLOKOSA-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)/t15-/m1/s1.
What are the key properties of (3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
(3R)-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 (3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 2218530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).