[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-2-[[(1S)-1-phenylethyl]amino]ethyl] ester Formula: C18H18N2O7S MolecularWeight: 406.40972

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H18N2O7S/c1-12(13-6-4-3-5-7-13)19-17(21)11-27-18(22)14-8-9-16(28(2,25)26)15(10-14)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)/t12-/m0/s1