[3-[[1-adamantylcarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[1-adamantylcarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[adamantane-1-carbonyl(isopropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[[1-adamantyl(oxo)methyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[adamantane-1-carbonyl(isopropyl)amino]methyl]phenyl] ester Formula: C27H32FNO4S MolecularWeight: 485.610683

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H32FNO4S/c1-18(2)29(26(30)27-14-20-10-21(15-27)12-22(11-20)16-27)17-19-4-3-5-24(13-19)33-34(31,32)25-8-6-23(28)7-9-25/h3-9,13,18,20-22H,10-12,14-17H2,1-2H3