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

Systemtic Name: [2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-(1-ethylpropylamino)-2-oxo-ethyl] 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid [2-oxo-2-(pentan-3-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid [2-(1-ethylpropylamino)-2-keto-ethyl] ester Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O5S/c1-4-16(5-2)22-20(24)13-28-21(25)15-8-11-19(18(12-15)23(26)27)29-17-9-6-14(3)7-10-17/h6-12,16H,4-5,13H2,1-3H3,(H,22,24)