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

Systemtic Name: [3-[[1-adamantylcarbamoyl(butan-2-yl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[1-adamantylcarbamoyl(sec-butyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[[(1-adamantylamino)-oxomethyl]-butan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[1-adamantylcarbamoyl(butan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[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(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

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

InChI

InChI=1S/C28H35FN2O4S/c1-3-19(2)31(27(32)30-28-15-21-11-22(16-28)13-23(12-21)17-28)18-20-5-4-6-25(14-20)35-36(33,34)26-9-7-24(29)8-10-26/h4-10,14,19,21-23H,3,11-13,15-18H2,1-2H3,(H,30,32)