[2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(2-ethyl-6-methyl-anilino)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(2-ethyl-6-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(2-ethyl-6-methyl-anilino)-2-keto-ethyl] ester Formula: C19H20N2O7S MolecularWeight: 420.4363

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

Isomeric SMILES

CCC1=CC=CC(=C1NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

InChI

InChI=1S/C19H20N2O7S/c1-4-13-7-5-6-12(2)18(13)20-17(22)11-28-19(23)14-8-9-16(29(3,26)27)15(10-14)21(24)25/h5-10H,4,11H2,1-3H3,(H,20,22)