[3-[[(phenylmethyl)carbamoyl-propan-2-yl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

Systemtic Name: [3-[[(phenylmethyl)carbamoyl-propan-2-yl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Openeye Name: [3-[[benzylcarbamoyl(isopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate CAS Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[[oxo-[(phenylmethyl)amino]methyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[benzylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Traditional Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[benzylcarbamoyl(isopropyl)amino]methyl]phenyl] ester Formula: C25H25F3N2O4S MolecularWeight: 506.53721

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F)C(=O)NCC3=CC=CC=C3

Isomeric SMILES

CC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F)C(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C25H25F3N2O4S/c1-18(2)30(24(31)29-16-19-8-4-3-5-9-19)17-20-10-6-12-22(14-20)34-35(32,33)23-13-7-11-21(15-23)25(26,27)28/h3-15,18H,16-17H2,1-2H3,(H,29,31)