[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[1-adamantylcarbamoyl(2-furylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[[(1-adamantylamino)-oxomethyl]-(2-furanylmethyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[1-adamantylcarbamoyl(2-furfuryl)amino]methyl]phenyl] ester Formula: C29H31FN2O5S MolecularWeight: 538.630243

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)N(CC4=CC(=CC=C4)OS(=O)(=O)C5=CC=C(C=C5)F)CC6=CC=CO6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)N(CC4=CC(=CC=C4)OS(=O)(=O)C5=CC=C(C=C5)F)CC6=CC=CO6

InChI

InChI=1S/C29H31FN2O5S/c30-24-6-8-27(9-7-24)38(34,35)37-25-4-1-3-20(14-25)18-32(19-26-5-2-10-36-26)28(33)31-29-15-21-11-22(16-29)13-23(12-21)17-29/h1-10,14,21-23H,11-13,15-19H2,(H,31,33)