N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-pyridin-2-ylsulfanyl-ethanamide

Systemtic Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-pyridin-2-ylsulfanyl-ethanamide Openeye Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(2-pyridylsulfanyl)acetamide CAS Name: N-[5-(1-azepanylsulfonyl)-2-methoxyphenyl]-2-(2-pyridinylthio)acetamide IUPAC Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-pyridin-2-ylsulfanylacetamide Traditional Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(2-pyridylthio)acetamide Formula: C20H25N3O4S2 MolecularWeight: 435.5602

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)NC(=O)CSC3=CC=CC=N3

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)NC(=O)CSC3=CC=CC=N3

InChI

InChI=1S/C20H25N3O4S2/c1-27-18-10-9-16(29(25,26)23-12-6-2-3-7-13-23)14-17(18)22-19(24)15-28-20-8-4-5-11-21-20/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,22,24)