[2-oxidanylidene-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[2-(4-isopropylphenyl)ethylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] ester IUPAC Name: [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-(2-p-cumenylethylamino)ethyl] ester Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)CCNC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=C(C=C1)CCNC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C21H24N2O5S/c1-14(2)16-6-4-15(5-7-16)10-11-22-20(24)13-28-21(25)17-8-9-19(29-3)18(12-17)23(26)27/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,24)