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

Systemtic Name: [3-[[1,3-benzodioxol-5-ylcarbonyl(butan-2-yl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[1,3-benzodioxole-5-carbonyl(sec-butyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[[1,3-benzodioxol-5-yl(oxo)methyl]-butan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[1,3-benzodioxole-5-carbonyl(butan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[piperonyloyl(sec-butyl)amino]methyl]phenyl] ester Formula: C25H24FNO6S MolecularWeight: 485.524563

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C25H24FNO6S/c1-3-17(2)27(25(28)19-7-12-23-24(14-19)32-16-31-23)15-18-5-4-6-21(13-18)33-34(29,30)22-10-8-20(26)9-11-22/h4-14,17H,3,15-16H2,1-2H3