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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC[C@H](C)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)C(=O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H25NO6S/c1-4-15(3)22(21(23)17-9-10-19-20(12-17)27-14-26-19)13-16-7-6-8-18(11-16)28-29(24,25)5-2/h6-12,15H,4-5,13-14H2,1-3H3/t15-/m0/s1