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

Systemtic Name: [5-[[1,3-benzodioxol-5-ylcarbonyl(butan-2-yl)amino]methyl]-2-methoxy-phenyl] ethanesulfonate Openeye Name: [5-[[1,3-benzodioxole-5-carbonyl(sec-butyl)amino]methyl]-2-methoxy-phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [5-[[[1,3-benzodioxol-5-yl(oxo)methyl]-butan-2-ylamino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[1,3-benzodioxole-5-carbonyl(butan-2-yl)amino]methyl]-2-methoxyphenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [2-methoxy-5-[[piperonyloyl(sec-butyl)amino]methyl]phenyl] ester Formula: C22H27NO7S MolecularWeight: 449.51728

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC(=C(C=C1)OC)OS(=O)(=O)CC)C(=O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCC(C)N(CC1=CC(=C(C=C1)OC)OS(=O)(=O)CC)C(=O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C22H27NO7S/c1-5-15(3)23(22(24)17-8-10-19-20(12-17)29-14-28-19)13-16-7-9-18(27-4)21(11-16)30-31(25,26)6-2/h7-12,15H,5-6,13-14H2,1-4H3