N-[(3,4-dimethoxyphenyl)methyl]-4-isocyanato-N-(2-oxidanylideneazepan-3-yl)benzenesulfonamide

Systemtic Name: N-[(3,4-dimethoxyphenyl)methyl]-4-isocyanato-N-(2-oxidanylideneazepan-3-yl)benzenesulfonamide Openeye Name: N-[(3,4-dimethoxyphenyl)methyl]-4-isocyanato-N-(2-oxoazepan-3-yl)benzenesulfonamide CAS Name: N-[(3,4-dimethoxyphenyl)methyl]-4-isocyanato-N-(2-oxo-3-azepanyl)benzenesulfonamide IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-4-isocyanato-N-(2-oxoazepan-3-yl)benzenesulfonamide Traditional Name: 4-isocyanato-N-(2-ketoazepan-3-yl)-N-veratryl-benzenesulfonamide Formula: C22H25N3O6S MolecularWeight: 459.5154

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CN(C2CCCCNC2=O)S(=O)(=O)C3=CC=C(C=C3)N=C=O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CN(C2CCCCNC2=O)S(=O)(=O)C3=CC=C(C=C3)N=C=O)OC

InChI

InChI=1S/C22H25N3O6S/c1-30-20-11-6-16(13-21(20)31-2)14-25(19-5-3-4-12-23-22(19)27)32(28,29)18-9-7-17(8-10-18)24-15-26/h6-11,13,19H,3-5,12,14H2,1-2H3,(H,23,27)