[4-[[2-methylpropyl(2-phenylsulfanylethanoyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [4-[[2-methylpropyl(2-phenylsulfanylethanoyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [4-[[isobutyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [4-[[2-methylpropyl-[1-oxo-2-(phenylthio)ethyl]amino]methyl]phenyl] ester IUPAC Name: [4-[[2-methylpropyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [4-[[isobutyl-[2-(phenylthio)acetyl]amino]methyl]phenyl] ester Formula: C21H27NO4S2 MolecularWeight: 421.57338

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)OC1=CC=C(C=C1)CN(CC(C)C)C(=O)CSC2=CC=CC=C2

Isomeric SMILES

CCS(=O)(=O)OC1=CC=C(C=C1)CN(CC(C)C)C(=O)CSC2=CC=CC=C2

InChI

InChI=1S/C21H27NO4S2/c1-4-28(24,25)26-19-12-10-18(11-13-19)15-22(14-17(2)3)21(23)16-27-20-8-6-5-7-9-20/h5-13,17H,4,14-16H2,1-3H3