methyl 3-nitro-4-[4-(phenylsulfonyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-nitro-4-[4-(phenylsulfonyl)piperazin-1-yl]benzoate Openeye Name: methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitro-benzoate CAS Name: 4-[4-(benzenesulfonyl)-1-piperazinyl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate Traditional Name: 4-(4-besylpiperazino)-3-nitro-benzoic acid methyl ester Formula: C18H19N3O6S MolecularWeight: 405.42496

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19N3O6S/c1-27-18(22)14-7-8-16(17(13-14)21(23)24)19-9-11-20(12-10-19)28(25,26)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3