[3-[[tert-butylcarbamoyl(cyclopropyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[tert-butylcarbamoyl(cyclopropyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[tert-butylcarbamoyl(cyclopropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[[(tert-butylamino)-oxomethyl]-cyclopropylamino]methyl]phenyl] ester IUPAC Name: [3-[[tert-butylcarbamoyl(cyclopropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[tert-butylcarbamoyl(cyclopropyl)amino]methyl]phenyl] ester Formula: C21H25FN2O4S MolecularWeight: 420.497603

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C3CC3

Isomeric SMILES

CC(C)(C)NC(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C3CC3

InChI

InChI=1S/C21H25FN2O4S/c1-21(2,3)23-20(25)24(17-9-10-17)14-15-5-4-6-18(13-15)28-29(26,27)19-11-7-16(22)8-12-19/h4-8,11-13,17H,9-10,14H2,1-3H3,(H,23,25)