[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [2-[4-(2,4-dimethylphenyl)sulfonyl-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [2-[4-(2,4-dimethylphenyl)sulfonylpiperazino]-2-keto-ethyl] ester Formula: C21H25N3O5S2 MolecularWeight: 463.5703

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C3=C(N=CC=C3)SC)C

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C3=C(N=CC=C3)SC)C

InChI

InChI=1S/C21H25N3O5S2/c1-15-6-7-18(16(2)13-15)31(27,28)24-11-9-23(10-12-24)19(25)14-29-21(26)17-5-4-8-22-20(17)30-3/h4-8,13H,9-12,14H2,1-3H3