[2-(cyclopropylamino)-2-oxidanylidene-1-phenyl-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-(cyclopropylamino)-2-oxidanylidene-1-phenyl-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(cyclopropylamino)-2-oxo-1-phenyl-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(cyclopropylamino)-2-oxo-1-phenylethyl] ester IUPAC Name: [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(cyclopropylamino)-2-keto-1-phenyl-ethyl] ester Formula: C19H18N2O7S MolecularWeight: 418.42042

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OC(C2=CC=CC=C2)C(=O)NC3CC3)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OC(C2=CC=CC=C2)C(=O)NC3CC3)[N+](=O)[O-]

InChI

InChI=1S/C19H18N2O7S/c1-29(26,27)16-10-7-13(11-15(16)21(24)25)19(23)28-17(12-5-3-2-4-6-12)18(22)20-14-8-9-14/h2-7,10-11,14,17H,8-9H2,1H3,(H,20,22)