[4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(E)-2-cyano-3-(cyclopropylamino)-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C(=O)NC3CC3)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)/C=C(\C#N)/C(=O)NC3CC3)OC

InChI

InChI=1S/C21H20N2O5S/c1-14-3-8-18(9-4-14)29(25,26)28-19-10-5-15(12-20(19)27-2)11-16(13-22)21(24)23-17-6-7-17/h3-5,8-12,17H,6-7H2,1-2H3,(H,23,24)/b16-11+