[(1S)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl] 4-nitrobenzoate

Systemtic Name: [(1S)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl] 4-nitrobenzoate Openeye Name: [(1S)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(1S)-1-(4-methylsulfonylphenyl)-2-(4-phenyl-1-piperazin-1-iumyl)ethyl] ester IUPAC Name: [(1S)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(1S)-1-(4-mesylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl] ester Formula: C26H28N3O6S+ MolecularWeight: 510.58202

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)C(C[NH+]2CCN(CC2)C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)[C@@H](C[NH+]2CCN(CC2)C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C26H27N3O6S/c1-36(33,34)24-13-9-20(10-14-24)25(35-26(30)21-7-11-23(12-8-21)29(31)32)19-27-15-17-28(18-16-27)22-5-3-2-4-6-22/h2-14,25H,15-19H2,1H3/p+1/t25-/m1/s1