[2-(4-methylsulfanylphenyl)-2-oxidanylidene-ethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

Systemtic Name: [2-(4-methylsulfanylphenyl)-2-oxidanylidene-ethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate Openeye Name: [2-(4-methylsulfanylphenyl)-2-oxo-ethyl] 1-(p-tolylsulfonyl)piperidine-4-carboxylate CAS Name: 1-(4-methylphenyl)sulfonyl-4-piperidinecarboxylic acid [2-[4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate Traditional Name: 1-tosylisonipecotic acid [2-keto-2-[4-(methylthio)phenyl]ethyl] ester Formula: C22H25NO5S2 MolecularWeight: 447.5676

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)OCC(=O)C3=CC=C(C=C3)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)OCC(=O)C3=CC=C(C=C3)SC

InChI

InChI=1S/C22H25NO5S2/c1-16-3-9-20(10-4-16)30(26,27)23-13-11-18(12-14-23)22(25)28-15-21(24)17-5-7-19(29-2)8-6-17/h3-10,18H,11-15H2,1-2H3