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

Systemtic Name: [3-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[1-adamantylcarbamoyl(isopropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[[(1-adamantylamino)-oxomethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[1-adamantylcarbamoyl(isopropyl)amino]methyl]phenyl] ester Formula: C27H33FN2O4S MolecularWeight: 500.625323

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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)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(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/C27H33FN2O4S/c1-18(2)30(26(31)29-27-14-20-10-21(15-27)12-22(11-20)16-27)17-19-4-3-5-24(13-19)34-35(32,33)25-8-6-23(28)7-9-25/h3-9,13,18,20-22H,10-12,14-17H2,1-2H3,(H,29,31)