[3-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[1-adamantylcarbamoyl(isobutyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[[(1-adamantylamino)-oxomethyl]-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[1-adamantylcarbamoyl(isobutyl)amino]methyl]phenyl] ester Formula: C28H35FN2O4S MolecularWeight: 514.651903

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H35FN2O4S/c1-19(2)17-31(27(32)30-28-14-21-10-22(15-28)12-23(11-21)16-28)18-20-4-3-5-25(13-20)35-36(33,34)26-8-6-24(29)7-9-26/h3-9,13,19,21-23H,10-12,14-18H2,1-2H3,(H,30,32)