[5-[[1-adamantylcarbonyl(2-methylpropyl)amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [5-[[1-adamantylcarbonyl(2-methylpropyl)amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [5-[[adamantane-1-carbonyl(isobutyl)amino]methyl]-2-methoxy-phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [5-[[[1-adamantyl(oxo)methyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[adamantane-1-carbonyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [5-[[adamantane-1-carbonyl(isobutyl)amino]methyl]-2-methoxy-phenyl] ester Formula: C29H36FNO5S MolecularWeight: 529.663243

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H36FNO5S/c1-19(2)17-31(28(32)29-14-21-10-22(15-29)12-23(11-21)16-29)18-20-4-9-26(35-3)27(13-20)36-37(33,34)25-7-5-24(30)6-8-25/h4-9,13,19,21-23H,10-12,14-18H2,1-3H3