[5-[[1,3-benzodioxol-5-ylcarbonyl(2-methylpropyl)amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [5-[[1,3-benzodioxol-5-ylcarbonyl(2-methylpropyl)amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [5-[[1,3-benzodioxole-5-carbonyl(isobutyl)amino]methyl]-2-methoxy-phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [5-[[[1,3-benzodioxol-5-yl(oxo)methyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[1,3-benzodioxole-5-carbonyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [5-[[isobutyl(piperonyloyl)amino]methyl]-2-methoxy-phenyl] ester Formula: C26H26FNO7S MolecularWeight: 515.550543

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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)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(C)CN(CC1=CC(=C(C=C1)OC)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C26H26FNO7S/c1-17(2)14-28(26(29)19-5-11-23-24(13-19)34-16-33-23)15-18-4-10-22(32-3)25(12-18)35-36(30,31)21-8-6-20(27)7-9-21/h4-13,17H,14-16H2,1-3H3