3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile

C14H16N2O3S — CID 11140879

IUPAC3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile
SMILESCc1ccc(S(=O)(=O)N2CC(=O)C[C@H]2CCC#N)cc1
InChIInChI=1S/C14H16N2O3S/c1-11-4-6-14(7-5-11)20(18,19)16-10-13(17)9-12(16)3-2-8-15/h4-7,12H,2-3,9-10H2,1H3/t12-/m1/s1
InChIKeyQIYPXQDSQFXHRC-GFCCVEGCSA-N
MW292.36 g/mol
LogP1.63
Rot. Bonds4

About 3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile

3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile (PubChem CID 11140879) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile
PubChem CID11140879
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile
SMILESCc1ccc(S(=O)(=O)N2CC(=O)C[C@H]2CCC#N)cc1
InChIInChI=1S/C14H16N2O3S/c1-11-4-6-14(7-5-11)20(18,19)16-10-13(17)9-12(16)3-2-8-15/h4-7,12H,2-3,9-10H2,1H3/t12-/m1/s1
InChIKeyQIYPXQDSQFXHRC-GFCCVEGCSA-N
XLogP1.63
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
1-(4-Tolylsulfonyl)pyrrolidin-3-one
CID 535802
3-Pyrrolidine, 2-(chloroacetyl)-1-((4-methylphenyl)sulfonyl)-, (S)-
CID 3047613
2-Chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 20980378
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
2-diazo-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 124385363
2-Ethyl-1-[(4-methylphenyl)sulfonyl]azetidin-3-one
CID 550954
1-(4-Methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 614167
N-Tosyl-l-proline amide
CID 975602
4-Fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonitrile
CID 86093212
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583393

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile?
The IUPAC name of 3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile (CID 11140879) is 3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile.
What is the SMILES notation for 3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile?
The canonical SMILES for 3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile is Cc1ccc(S(=O)(=O)N2CC(=O)C[C@H]2CCC#N)cc1.
What is the InChIKey of 3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile?
The InChIKey is QIYPXQDSQFXHRC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-11-4-6-14(7-5-11)20(18,19)16-10-13(17)9-12(16)3-2-8-15/h4-7,12H,2-3,9-10H2,1H3/t12-/m1/s1.
What are the key properties of 3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile?
3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile has a molecular weight of 292.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile is sourced from PubChem (CID 11140879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).