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

Systemtic Name: [2-oxidanylidene-2-[4-(phenylsulfonyl)piperazin-1-yl]ethyl] 2-methyl-6-nitro-benzoate Openeye Name: [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxo-ethyl] 2-methyl-6-nitro-benzoate CAS Name: 2-methyl-6-nitrobenzoic acid [2-[4-(benzenesulfonyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-methyl-6-nitrobenzoate Traditional Name: 2-methyl-6-nitro-benzoic acid [2-(4-besylpiperazino)-2-keto-ethyl] ester Formula: C20H21N3O7S MolecularWeight: 447.46164

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O7S/c1-15-6-5-9-17(23(26)27)19(15)20(25)30-14-18(24)21-10-12-22(13-11-21)31(28,29)16-7-3-2-4-8-16/h2-9H,10-14H2,1H3