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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)N(CC1=CC=C(C=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)29-27-14-20-11-21(15-27)13-22(12-20)16-27)17-19-3-7-24(8-4-19)34-35(32,33)25-9-5-23(28)6-10-25/h3-10,18,20-22H,11-17H2,1-2H3,(H,29,31)