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

Systemtic Name: [2-[(2-methyl-6-propan-2-yl-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(2-isopropyl-6-methyl-anilino)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(2-isopropyl-6-methyl-anilino)-2-keto-ethyl] ester Formula: C20H22N2O7S MolecularWeight: 434.46288

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C(C)C)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=CC=C1)C(C)C)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O7S/c1-12(2)15-7-5-6-13(3)19(15)21-18(23)11-29-20(24)14-8-9-17(30(4,27)28)16(10-14)22(25)26/h5-10,12H,11H2,1-4H3,(H,21,23)