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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)CN(CC1=CC=C(C=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)30-28-14-21-11-22(15-28)13-23(12-21)16-28)18-20-3-7-25(8-4-20)35-36(33,34)26-9-5-24(29)6-10-26/h3-10,19,21-23H,11-18H2,1-2H3,(H,30,32)