(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide

C14H20N2O3S — CID 40853891

IUPAC(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O3S/c1-10-7-11(2)9-12(8-10)15-14(17)13-5-4-6-16(13)20(3,18)19/h7-9,13H,4-6H2,1-3H3,(H,15,17)/t13-/m0/s1
InChIKeyQWHCKBQQSSWSDI-ZDUSSCGKSA-N
MW296.39 g/mol
LogP1.67
Rot. Bonds3

About (2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide

(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 40853891) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID40853891
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O3S/c1-10-7-11(2)9-12(8-10)15-14(17)13-5-4-6-16(13)20(3,18)19/h7-9,13H,4-6H2,1-3H3,(H,15,17)/t13-/m0/s1
InChIKeyQWHCKBQQSSWSDI-ZDUSSCGKSA-N
XLogP1.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 24617125
(2S)-N-[3-(3-methylphenyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 25365977
N-[4-(4-methylphenoxy)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429298
(2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 91970942
(2S)-1-(benzenesulfonyl)-N-(3,5-dimethylphenyl)piperidine-2-carboxamide
CID 2648510
(2R)-N-(4-acetylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27444312
N-[4-(methylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093594
1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
CID 46419731
N-(2-methylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 45153692
N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240484
N-[4-(2-hydroxyethyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 61221418
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide (CID 40853891) is (2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide is Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)c1.
What is the InChIKey of (2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is QWHCKBQQSSWSDI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-7-11(2)9-12(8-10)15-14(17)13-5-4-6-16(13)20(3,18)19/h7-9,13H,4-6H2,1-3H3,(H,15,17)/t13-/m0/s1.
What are the key properties of (2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 296.39 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 40853891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).