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

Systemtic Name: [4-[(Z)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(Z)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(Z)-3-(butylamino)-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C22H24N2O5S MolecularWeight: 428.50136

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C(=CC1=CC(=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)C)OC)C#N

Isomeric SMILES

CCCCNC(=O)/C(=C\C1=CC(=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)C)OC)/C#N

InChI

InChI=1S/C22H24N2O5S/c1-4-5-12-24-22(25)18(15-23)13-17-8-11-20(21(14-17)28-3)29-30(26,27)19-9-6-16(2)7-10-19/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,25)/b18-13-