(8-oxidanylidene-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl)methyl 4-methylbenzenesulfonate

Systemtic Name: (8-oxidanylidene-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl)methyl 4-methylbenzenesulfonate Openeye Name: (8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl)methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl)methyl ester IUPAC Name: (8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl)methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (8-keto-5,6,7,9-tetrahydropyrid[2,3-b]azepin-7-yl)methyl ester Formula: C17H18N2O4S MolecularWeight: 346.40082

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCC3=C(NC2=O)N=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCC3=C(NC2=O)N=CC=C3

InChI

InChI=1S/C17H18N2O4S/c1-12-4-8-15(9-5-12)24(21,22)23-11-14-7-6-13-3-2-10-18-16(13)19-17(14)20/h2-5,8-10,14H,6-7,11H2,1H3,(H,18,19,20)