(2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide

C19H20N2O4S2 — CID 95074289

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H20N2O4S2/c1-13-6-8-16(9-7-13)27(24,25)21-17(10-11-18(21)22)19(23)20-14-4-3-5-15(12-14)26-2/h3-9,12,17H,10-11H2,1-2H3,(H,20,23)/t17-/m0/s1
InChIKeyFPHVOJHAZACWND-KRWDZBQOSA-N
MW404.51 g/mol
LogP3.04
Rot. Bonds5

About (2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide

(2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 95074289) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID95074289
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H20N2O4S2/c1-13-6-8-16(9-7-13)27(24,25)21-17(10-11-18(21)22)19(23)20-14-4-3-5-15(12-14)26-2/h3-9,12,17H,10-11H2,1-2H3,(H,20,23)/t17-/m0/s1
InChIKeyFPHVOJHAZACWND-KRWDZBQOSA-N
XLogP3.04
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95074322
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1294852
(2S)-N-(3-fluoro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 93072342
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1093265
(2R)-N-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92712425
(2R)-N-(2,5-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92850386
ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate
CID 93059322
(2R)-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 27260603
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 18150594
2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate
CID 6987638
(2R)-N-[4-[(2S)-butan-2-yl]phenyl]-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 2212556
3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
CID 11349564

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide (CID 95074289) is (2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide is CSc1cccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is FPHVOJHAZACWND-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-13-6-8-16(9-7-13)27(24,25)21-17(10-11-18(21)22)19(23)20-14-4-3-5-15(12-14)26-2/h3-9,12,17H,10-11H2,1-2H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 95074289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).