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

Systemtic Name: [4-[(E)-2-cyano-3-oxidanylidene-3-(propan-2-ylamino)prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(E)-2-cyano-3-(isopropylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(E)-2-cyano-3-(isopropylamino)-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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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)NC(C)C)OC

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O5S/c1-14(2)23-21(24)17(13-22)11-16-7-10-19(20(12-16)27-4)28-29(25,26)18-8-5-15(3)6-9-18/h5-12,14H,1-4H3,(H,23,24)/b17-11+