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

Systemtic Name: [2-[(3-fluoranyl-4-methyl-phenyl)methylamino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-[(3-fluoro-4-methyl-phenyl)methylamino]-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-[(3-fluoro-4-methyl-benzyl)amino]-2-keto-ethyl] ester Formula: C23H26ClFN2O5S MolecularWeight: 496.979343

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H26ClFN2O5S/c1-16-6-7-17(12-20(16)25)14-26-22(28)15-32-23(29)18-8-9-19(24)21(13-18)33(30,31)27-10-4-2-3-5-11-27/h6-9,12-13H,2-5,10-11,14-15H2,1H3,(H,26,28)