[4-[(E)-2-acetamido-3-(butylamino)-3-oxidanylidene-prop-1-enyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[(E)-2-acetamido-3-(butylamino)-3-oxidanylidene-prop-1-enyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(E)-2-acetamido-3-(butylamino)-3-oxo-prop-1-enyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(E)-2-acetamido-3-(butylamino)-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [4-[(E)-2-acetamido-3-(butylamino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(E)-2-acetamido-3-(butylamino)-3-keto-prop-1-enyl]phenyl] ester Formula: C22H26N2O5S MolecularWeight: 430.51724

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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)NC(=O)C

Isomeric SMILES

CCCCNC(=O)/C(=C\C1=CC=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)C)/NC(=O)C

InChI

InChI=1S/C22H26N2O5S/c1-4-5-14-23-22(26)21(24-17(3)25)15-18-8-10-19(11-9-18)29-30(27,28)20-12-6-16(2)7-13-20/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)(H,24,25)/b21-15+