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

Systemtic Name: [3-[[1,3-benzodioxol-5-ylcarbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[1,3-benzodioxole-5-carbonyl(isobutyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[1,3-benzodioxol-5-yl(oxo)methyl]-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[1,3-benzodioxole-5-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[isobutyl(piperonyloyl)amino]methyl]phenyl] ester Formula: C21H25NO6S MolecularWeight: 419.4913

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)OC1=CC=CC(=C1)CN(CC(C)C)C(=O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCS(=O)(=O)OC1=CC=CC(=C1)CN(CC(C)C)C(=O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H25NO6S/c1-4-29(24,25)28-18-7-5-6-16(10-18)13-22(12-15(2)3)21(23)17-8-9-19-20(11-17)27-14-26-19/h5-11,15H,4,12-14H2,1-3H3