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

Systemtic Name: [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-methylsulfonylbenzoate Openeye Name: [2-(1-isopentyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-methylsulfonylbenzoate CAS Name: 4-methylsulfonylbenzoic 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-methylsulfonylbenzoate Traditional Name: 4-mesylbenzoic acid [2-(1-isoamyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H27NO5S MolecularWeight: 405.50778

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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

Isomeric SMILES

CC1=CC(=C(N1CCC(C)C)C)C(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)C

InChI

InChI=1S/C21H27NO5S/c1-14(2)10-11-22-15(3)12-19(16(22)4)20(23)13-27-21(24)17-6-8-18(9-7-17)28(5,25)26/h6-9,12,14H,10-11,13H2,1-5H3