(3-cyanophenyl)methyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

Systemtic Name: (3-cyanophenyl)methyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Openeye Name: (3-cyanophenyl)methyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate CAS Name: (E)-3-[4-(1-azepanylsulfonyl)phenyl]-2-propenoic acid (3-cyanophenyl)methyl ester IUPAC Name: (3-cyanophenyl)methyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Traditional Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]acrylic acid (3-cyanobenzyl) ester Formula: C23H24N2O4S MolecularWeight: 424.51266

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C=CC(=O)OCC3=CC=CC(=C3)C#N

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)/C=C/C(=O)OCC3=CC=CC(=C3)C#N

InChI

InChI=1S/C23H24N2O4S/c24-17-20-6-5-7-21(16-20)18-29-23(26)13-10-19-8-11-22(12-9-19)30(27,28)25-14-3-1-2-4-15-25/h5-13,16H,1-4,14-15,18H2/b13-10+