[3-[[2-phenylsulfanylethanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[2-phenylsulfanylethanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[isopropyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[1-oxo-2-(phenylthio)ethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[(2-phenylsulfanylacetyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[isopropyl-[2-(phenylthio)acetyl]amino]methyl]phenyl] ester Formula: C20H25NO4S2 MolecularWeight: 407.5468

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25NO4S2/c1-4-27(23,24)25-18-10-8-9-17(13-18)14-21(16(2)3)20(22)15-26-19-11-6-5-7-12-19/h5-13,16H,4,14-15H2,1-3H3