[2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H20N2O7S MolecularWeight: 456.4684

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C22H20N2O7S/c1-14-11-18(15(2)23(14)17-7-5-4-6-8-17)20(25)13-31-22(26)16-9-10-21(32(3,29)30)19(12-16)24(27)28/h4-12H,13H2,1-3H3