(5-cyano-2-fluoranyl-phenyl)methyl 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate

Systemtic Name: (5-cyano-2-fluoranyl-phenyl)methyl 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: (5-cyano-2-fluoro-phenyl)methyl 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid (5-cyano-2-fluorophenyl)methyl ester IUPAC Name: (5-cyano-2-fluorophenyl)methyl 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid (5-cyano-2-fluoro-benzyl) ester Formula: C22H23FN2O5S MolecularWeight: 446.491823

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC2=C(C=CC(=C2)C#N)F)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC2=C(C=CC(=C2)C#N)F)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H23FN2O5S/c1-29-20-9-7-17(13-21(20)31(27,28)25-10-4-2-3-5-11-25)22(26)30-15-18-12-16(14-24)6-8-19(18)23/h6-9,12-13H,2-5,10-11,15H2,1H3