[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 4-methoxy-3-nitro-benzoate

Systemtic Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 4-methoxy-3-nitro-benzoate Openeye Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl] 4-methoxy-3-nitro-benzoate CAS Name: 4-methoxy-3-nitrobenzoic acid [2-[4-(2,4-dimethylphenyl)sulfonyl-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate Traditional Name: 4-methoxy-3-nitro-benzoic acid [2-[4-(2,4-dimethylphenyl)sulfonylpiperazino]-2-keto-ethyl] ester Formula: C22H25N3O8S MolecularWeight: 491.5142

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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=CC(=C(C=C3)OC)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C3=CC(=C(C=C3)OC)[N+](=O)[O-])C

InChI

InChI=1S/C22H25N3O8S/c1-15-4-7-20(16(2)12-15)34(30,31)24-10-8-23(9-11-24)21(26)14-33-22(27)17-5-6-19(32-3)18(13-17)25(28)29/h4-7,12-13H,8-11,14H2,1-3H3