[2-(butylamino)-2-oxidanylidene-ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: [2-(butylamino)-2-oxidanylidene-ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-(butylamino)-2-oxo-ethyl] 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid [2-(butylamino)-2-oxoethyl] ester IUPAC Name: [2-(butylamino)-2-oxoethyl] 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid [2-(butylamino)-2-keto-ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)COC(=O)C1=CC(=C(C=C1)SC2=CC=C(C=C2)C)[N+](=O)[O-]

Isomeric SMILES

CCCCNC(=O)COC(=O)C1=CC(=C(C=C1)SC2=CC=C(C=C2)C)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O5S/c1-3-4-11-21-19(23)13-27-20(24)15-7-10-18(17(12-15)22(25)26)28-16-8-5-14(2)6-9-16/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23)