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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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