[2-methoxy-5-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [2-methoxy-5-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [5-[[isobutyl(3-methylbutanoyl)amino]methyl]-2-methoxy-phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [2-methoxy-5-[[(3-methyl-1-oxobutyl)-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [2-methoxy-5-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [5-[[isobutyl(isovaleryl)amino]methyl]-2-methoxy-phenyl] ester Formula: C23H30FNO5S MolecularWeight: 451.551403

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H30FNO5S/c1-16(2)12-23(26)25(14-17(3)4)15-18-6-11-21(29-5)22(13-18)30-31(27,28)20-9-7-19(24)8-10-20/h6-11,13,16-17H,12,14-15H2,1-5H3