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

Systemtic Name: [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(1-isopentyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[2,5-dimethyl-1-(3-methylbutyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(1-isoamyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H26N2O7S MolecularWeight: 450.50534

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC(C)C)C)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CCC(C)C)C)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H26N2O7S/c1-13(2)8-9-22-14(3)10-17(15(22)4)19(24)12-30-21(25)16-6-7-20(31(5,28)29)18(11-16)23(26)27/h6-7,10-11,13H,8-9,12H2,1-5H3