[2-[(3-fluoranyl-4-methyl-phenyl)methylamino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-[(3-fluoranyl-4-methyl-phenyl)methylamino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-[(3-fluoro-4-methyl-phenyl)methylamino]-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-[(3-fluoro-4-methyl-benzyl)amino]-2-keto-ethyl] ester Formula: C23H27FN2O5S MolecularWeight: 462.534283

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CNC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3)F

Isomeric SMILES

CC1=C(C=C(C=C1)CNC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3)F

InChI

InChI=1S/C23H27FN2O5S/c1-17-9-10-18(13-21(17)24)15-25-22(27)16-31-23(28)19-7-6-8-20(14-19)32(29,30)26-11-4-2-3-5-12-26/h6-10,13-14H,2-5,11-12,15-16H2,1H3,(H,25,27)