[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C19H21N3O5S MolecularWeight: 403.45214

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)C(=O)OCC(=O)NCCSCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CNC1=C(C=C(C=C1)C(=O)OCC(=O)NCCSCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C19H21N3O5S/c1-20-16-8-7-15(11-17(16)22(25)26)19(24)27-12-18(23)21-9-10-28-13-14-5-3-2-4-6-14/h2-8,11,20H,9-10,12-13H2,1H3,(H,21,23)