[3-[[(4-methyl-3-nitro-phenyl)carbonyl-propan-2-yl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

Systemtic Name: [3-[[(4-methyl-3-nitro-phenyl)carbonyl-propan-2-yl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Openeye Name: [3-[[isopropyl-(4-methyl-3-nitro-benzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate CAS Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[[(4-methyl-3-nitrophenyl)-oxomethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[(4-methyl-3-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Traditional Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[isopropyl-(4-methyl-3-nitro-benzoyl)amino]methyl]phenyl] ester Formula: C25H23F3N2O6S MolecularWeight: 536.52013

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)N(CC2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)C(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N(CC2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)C(C)C)[N+](=O)[O-]

InChI

InChI=1S/C25H23F3N2O6S/c1-16(2)29(24(31)19-11-10-17(3)23(13-19)30(32)33)15-18-6-4-8-21(12-18)36-37(34,35)22-9-5-7-20(14-22)25(26,27)28/h4-14,16H,15H2,1-3H3