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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCC(C)N(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/c1-4-19(2)31(28(32)29-15-21-11-22(16-29)13-23(12-21)17-29)18-20-5-10-26(35-3)27(14-20)36-37(33,34)25-8-6-24(30)7-9-25/h5-10,14,19,21-23H,4,11-13,15-18H2,1-3H3