[4-[4-(4-nitrophenyl)piperazin-1-yl]carbonylphenyl] 2,5-dimethylbenzenesulfonate

Systemtic Name: [4-[4-(4-nitrophenyl)piperazin-1-yl]carbonylphenyl] 2,5-dimethylbenzenesulfonate Openeye Name: [4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate CAS Name: 2,5-dimethylbenzenesulfonic acid [4-[[4-(4-nitrophenyl)-1-piperazinyl]-oxomethyl]phenyl] ester IUPAC Name: [4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate Traditional Name: 2,5-dimethylbenzenesulfonic acid [4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl] ester Formula: C25H25N3O6S MolecularWeight: 495.5475

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H25N3O6S/c1-18-3-4-19(2)24(17-18)35(32,33)34-23-11-5-20(6-12-23)25(29)27-15-13-26(14-16-27)21-7-9-22(10-8-21)28(30)31/h3-12,17H,13-16H2,1-2H3