4-[4-(3-cyano-5-methylsulfonyl-6-phenyl-pyridin-2-yl)piperazin-1-yl]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[4-(3-cyano-5-methylsulfonyl-6-phenyl-pyridin-2-yl)piperazin-1-yl]-4-oxidanylidene-butanoic acid Openeye Name: 4-[4-(3-cyano-5-methylsulfonyl-6-phenyl-2-pyridyl)piperazin-1-yl]-4-oxo-butanoic acid CAS Name: 4-[4-(3-cyano-5-methylsulfonyl-6-phenyl-2-pyridinyl)-1-piperazinyl]-4-oxobutanoic acid IUPAC Name: 4-[4-(3-cyano-5-methylsulfonyl-6-phenylpyridin-2-yl)piperazin-1-yl]-4-oxobutanoic acid Traditional Name: 4-[4-(3-cyano-5-mesyl-6-phenyl-2-pyridyl)piperazino]-4-keto-butyric acid Formula: C21H22N4O5S MolecularWeight: 442.48818

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)CCC(=O)O)C3=CC=CC=C3

Isomeric SMILES

CS(=O)(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)CCC(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C21H22N4O5S/c1-31(29,30)17-13-16(14-22)21(23-20(17)15-5-3-2-4-6-15)25-11-9-24(10-12-25)18(26)7-8-19(27)28/h2-6,13H,7-12H2,1H3,(H,27,28)