methyl 5-nitro-2-[4-(phenylmethyl)sulfonylpiperazin-1-yl]benzoate

Systemtic Name: methyl 5-nitro-2-[4-(phenylmethyl)sulfonylpiperazin-1-yl]benzoate Openeye Name: methyl 2-(4-benzylsulfonylpiperazin-1-yl)-5-nitro-benzoate CAS Name: 5-nitro-2-[4-(phenylmethyl)sulfonyl-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 2-(4-benzylsulfonylpiperazin-1-yl)-5-nitrobenzoate Traditional Name: 2-(4-benzylsulfonylpiperazino)-5-nitro-benzoic acid methyl ester Formula: C19H21N3O6S MolecularWeight: 419.45154

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C19H21N3O6S/c1-28-19(23)17-13-16(22(24)25)7-8-18(17)20-9-11-21(12-10-20)29(26,27)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3