[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 4-nitrobenzoate

Systemtic Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 4-nitrobenzoate Openeye Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl] 4-nitrobenzoate CAS Name: 4-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-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [2-[4-(2,4-dimethylphenyl)sulfonylpiperazino]-2-keto-ethyl] ester Formula: C21H23N3O7S MolecularWeight: 461.48822

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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)[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)[N+](=O)[O-])C

InChI

InChI=1S/C21H23N3O7S/c1-15-3-8-19(16(2)13-15)32(29,30)23-11-9-22(10-12-23)20(25)14-31-21(26)17-4-6-18(7-5-17)24(27)28/h3-8,13H,9-12,14H2,1-2H3