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

Systemtic Name: [2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C19H22N2O7S MolecularWeight: 422.45218

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

Isomeric SMILES

CCCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

InChI

InChI=1S/C19H22N2O7S/c1-5-8-20-12(2)9-15(13(20)3)17(22)11-28-19(23)14-6-7-18(29(4,26)27)16(10-14)21(24)25/h6-7,9-10H,5,8,11H2,1-4H3