[2-oxidanylidene-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[(1-methyl-3-phenyl-propyl)amino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-2-[(1-methyl-3-phenyl-propyl)amino]ethyl] ester Formula: C20H22N2O7S MolecularWeight: 434.46288

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=CC=CC=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC(CCC1=CC=CC=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O7S/c1-14(8-9-15-6-4-3-5-7-15)21-19(23)13-29-20(24)16-10-11-18(30(2,27)28)17(12-16)22(25)26/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,21,23)