[2-methoxy-5-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [2-methoxy-5-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [5-[[isobutyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]-2-methoxy-phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [2-methoxy-5-[[2-methylpropyl-[(E)-1-oxo-3-phenylprop-2-enyl]amino]methyl]phenyl] ester IUPAC Name: [2-methoxy-5-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [5-[[isobutyl-[(E)-3-phenylacryloyl]amino]methyl]-2-methoxy-phenyl] ester Formula: C27H28FNO5S MolecularWeight: 497.578323

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN(CC1=CC(=C(C=C1)OC)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)C=CC3=CC=CC=C3

Isomeric SMILES

CC(C)CN(CC1=CC(=C(C=C1)OC)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C27H28FNO5S/c1-20(2)18-29(27(30)16-10-21-7-5-4-6-8-21)19-22-9-15-25(33-3)26(17-22)34-35(31,32)24-13-11-23(28)12-14-24/h4-17,20H,18-19H2,1-3H3/b16-10+