[2-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto-ethyl] ester Formula: C23H28N2O6S MolecularWeight: 460.54322

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)C)C)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H28N2O6S/c1-15-21(17(3)26)16(2)24-22(15)20(27)14-31-23(28)18-9-8-10-19(13-18)32(29,30)25-11-6-4-5-7-12-25/h8-10,13,24H,4-7,11-12,14H2,1-3H3