(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide

C20H22N2O4S2 — CID 95074322

IUPAC(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H22N2O4S2/c1-13-7-8-17(11-14(13)2)28(25,26)22-18(9-10-19(22)23)20(24)21-15-5-4-6-16(12-15)27-3/h4-8,11-12,18H,9-10H2,1-3H3,(H,21,24)/t18-/m1/s1
InChIKeyFHAYXKCAPQKINO-GOSISDBHSA-N
MW418.54 g/mol
LogP3.34
Rot. Bonds5

About (2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide

(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 95074322) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID95074322
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H22N2O4S2/c1-13-7-8-17(11-14(13)2)28(25,26)22-18(9-10-19(22)23)20(24)21-15-5-4-6-16(12-15)27-3/h4-8,11-12,18H,9-10H2,1-3H3,(H,21,24)/t18-/m1/s1
InChIKeyFHAYXKCAPQKINO-GOSISDBHSA-N
XLogP3.34
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95074289
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1294852
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072389
N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 53087217
(2S)-N-(3-fluoro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 93072342
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 95074305
N-(2,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 53029582
ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate
CID 93059322
(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 93059335
(2R)-N-(2,5-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92850386
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 18150594
(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 95074323

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide (CID 95074322) is (2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide is CSc1cccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of (2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is FHAYXKCAPQKINO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-13-7-8-17(11-14(13)2)28(25,26)22-18(9-10-19(22)23)20(24)21-15-5-4-6-16(12-15)27-3/h4-8,11-12,18H,9-10H2,1-3H3,(H,21,24)/t18-/m1/s1.
What are the key properties of (2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide?
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 95074322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).