[4-[[1-adamantylcarbamoyl(butan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

Systemtic Name: [4-[[1-adamantylcarbamoyl(butan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Openeye Name: [4-[[1-adamantylcarbamoyl(sec-butyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate CAS Name: 3-(trifluoromethyl)benzenesulfonic acid [4-[[[(1-adamantylamino)-oxomethyl]-butan-2-ylamino]methyl]phenyl] ester IUPAC Name: [4-[[1-adamantylcarbamoyl(butan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Traditional Name: 3-(trifluoromethyl)benzenesulfonic acid [4-[[1-adamantylcarbamoyl(sec-butyl)amino]methyl]phenyl] ester Formula: C29H35F3N2O4S MolecularWeight: 564.65941

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F)C(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCC(C)N(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F)C(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C29H35F3N2O4S/c1-3-19(2)34(27(35)33-28-15-21-11-22(16-28)13-23(12-21)17-28)18-20-7-9-25(10-8-20)38-39(36,37)26-6-4-5-24(14-26)29(30,31)32/h4-10,14,19,21-23H,3,11-13,15-18H2,1-2H3,(H,33,35)