[4-(4-ethanoylpiperazin-1-yl)phenyl] 2-methyl-3-nitro-benzenesulfonate

Systemtic Name: [4-(4-ethanoylpiperazin-1-yl)phenyl] 2-methyl-3-nitro-benzenesulfonate Openeye Name: [4-(4-acetylpiperazin-1-yl)phenyl] 2-methyl-3-nitro-benzenesulfonate CAS Name: 2-methyl-3-nitrobenzenesulfonic acid [4-(4-acetyl-1-piperazinyl)phenyl] ester IUPAC Name: [4-(4-acetylpiperazin-1-yl)phenyl] 2-methyl-3-nitrobenzenesulfonate Traditional Name: 2-methyl-3-nitro-benzenesulfonic acid [4-(4-acetylpiperazino)phenyl] ester Formula: C19H21N3O6S MolecularWeight: 419.45154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1S(=O)(=O)OC2=CC=C(C=C2)N3CCN(CC3)C(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC=C1S(=O)(=O)OC2=CC=C(C=C2)N3CCN(CC3)C(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C19H21N3O6S/c1-14-18(22(24)25)4-3-5-19(14)29(26,27)28-17-8-6-16(7-9-17)21-12-10-20(11-13-21)15(2)23/h3-9H,10-13H2,1-2H3