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

Systemtic Name: [2-[[2,6-di(propan-2-yl)phenyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(2,6-diisopropylanilino)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(2,6-diisopropylanilino)-2-keto-ethyl] ester Formula: C22H26N2O7S MolecularWeight: 462.51604

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=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

CC(C)C1=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/C22H26N2O7S/c1-13(2)16-7-6-8-17(14(3)4)21(16)23-20(25)12-31-22(26)15-9-10-19(32(5,29)30)18(11-15)24(27)28/h6-11,13-14H,12H2,1-5H3,(H,23,25)