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

Systemtic Name: [3-[[(3-cyanophenyl)carbamoyl-propan-2-yl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Openeye Name: [3-[[(3-cyanophenyl)carbamoyl-isopropyl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate CAS Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[[(3-cyanoanilino)-oxomethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[(3-cyanophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Traditional Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[(3-cyanophenyl)carbamoyl-isopropyl-amino]methyl]phenyl] ester Formula: C25H22F3N3O4S MolecularWeight: 517.52009

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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)NC3=CC=CC(=C3)C#N

Isomeric SMILES

CC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F)C(=O)NC3=CC=CC(=C3)C#N

InChI

InChI=1S/C25H22F3N3O4S/c1-17(2)31(24(32)30-21-9-3-6-18(12-21)15-29)16-19-7-4-10-22(13-19)35-36(33,34)23-11-5-8-20(14-23)25(26,27)28/h3-14,17H,16H2,1-2H3,(H,30,32)