[1-oxidanylidene-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-2-yl] 2-methyl-6-nitro-benzoate

Systemtic Name: [1-oxidanylidene-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-2-yl] 2-methyl-6-nitro-benzoate Openeye Name: [2-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-2-oxo-ethyl] 2-methyl-6-nitro-benzoate CAS Name: 2-methyl-6-nitrobenzoic acid [1-[4-(benzenesulfonyl)-1-piperazinyl]-1-oxopropan-2-yl] ester IUPAC Name: [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate Traditional Name: 2-methyl-6-nitro-benzoic acid [2-(4-besylpiperazino)-2-keto-1-methyl-ethyl] ester Formula: C21H23N3O7S MolecularWeight: 461.48822

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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