[2-(4-methylsulfonylpiperazin-1-yl)-2-oxidanylidene-ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxidanylidene-ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl] 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid [2-(4-methylsulfonyl-1-piperazinyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid [2-keto-2-(4-mesylpiperazino)ethyl] ester Formula: C21H23N3O7S2 MolecularWeight: 493.55322

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCN(CC3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCN(CC3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O7S2/c1-15-3-6-17(7-4-15)32-19-8-5-16(13-18(19)24(27)28)21(26)31-14-20(25)22-9-11-23(12-10-22)33(2,29)30/h3-8,13H,9-12,14H2,1-2H3