[1-(4-fluorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl] 2-methyl-5-methylsulfonyl-benzoate

Systemtic Name: [1-(4-fluorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl] 2-methyl-5-methylsulfonyl-benzoate Openeye Name: [1-(4-fluorobenzoyl)-2-oxo-azepan-3-yl] 2-methyl-5-methylsulfonyl-benzoate CAS Name: 2-methyl-5-methylsulfonylbenzoic acid [1-[(4-fluorophenyl)-oxomethyl]-2-oxo-3-azepanyl] ester IUPAC Name: [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-methyl-5-methylsulfonylbenzoate Traditional Name: 5-mesyl-2-methyl-benzoic acid [1-(4-fluorobenzoyl)-2-keto-azepan-3-yl] ester Formula: C22H22FNO6S MolecularWeight: 447.476583

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OC2CCCCN(C2=O)C(=O)C3=CC=C(C=C3)F

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OC2CCCCN(C2=O)C(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C22H22FNO6S/c1-14-6-11-17(31(2,28)29)13-18(14)22(27)30-19-5-3-4-12-24(21(19)26)20(25)15-7-9-16(23)10-8-15/h6-11,13,19H,3-5,12H2,1-2H3