[2-(4-methylsulfonylpiperazin-1-yl)-2-oxidanylidene-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate

Systemtic Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxidanylidene-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate Openeye Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate CAS Name: 2-(2-hydroxyethylamino)-5-nitrobenzoic acid [2-(4-methylsulfonyl-1-piperazinyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate Traditional Name: 2-(2-hydroxyethylamino)-5-nitro-benzoic acid [2-keto-2-(4-mesylpiperazino)ethyl] ester Formula: C16H22N4O8S MolecularWeight: 430.43288

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCN(CC1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCCO

Isomeric SMILES

CS(=O)(=O)N1CCN(CC1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCCO

InChI

InChI=1S/C16H22N4O8S/c1-29(26,27)19-7-5-18(6-8-19)15(22)11-28-16(23)13-10-12(20(24)25)2-3-14(13)17-4-9-21/h2-3,10,17,21H,4-9,11H2,1H3