[3-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[tert-butylcarbamoyl(isopropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[[(tert-butylamino)-oxomethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[tert-butylcarbamoyl(isopropyl)amino]methyl]phenyl] ester Formula: C21H27FN2O4S MolecularWeight: 422.513483

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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)NC(C)(C)C

Isomeric SMILES

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

InChI

InChI=1S/C21H27FN2O4S/c1-15(2)24(20(25)23-21(3,4)5)14-16-7-6-8-18(13-16)28-29(26,27)19-11-9-17(22)10-12-19/h6-13,15H,14H2,1-5H3,(H,23,25)