Molecule ID: 5353431

IUPAC Name: (E)-3-(4-methylphenyl)sulfonylprop-2-enenitrile

Description: The molecule is a nitrile that is acrylonitrile in which the hydrogen located beta,trans to the cyano group is replaced by a tosyl group. It is an inhibitor of cytokine-induced IkappaB-alpha phosphorylation in cells. It has a role as a non-steroidal anti-inflammatory drug, an EC 2.7.11.10 (IkappaB kinase) inhibitor, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a platelet aggregation inhibitor and an apoptosis inducer. It is a sulfone and a nitrile.

SMILES: Cc1ccc(S(=O)(=O)/C=C/C#N)cc1

SELFIES: [C][C][=C][C][=C][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][#N][C][=C][Ring1][=N]

InChI: InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+

Molecular Properties:
- Polar Surface Area: 66.3 Ų
- LogP: 1.4