[3-[[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[(tert-butylamino)-oxomethyl]-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ester IUPAC Name: [3-[[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[tert-butylcarbamoyl-(4-fluorobenzyl)amino]methyl]phenyl] ester Formula: C21H27FN2O4S MolecularWeight: 422.513483

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)OC1=CC=CC(=C1)CN(CC2=CC=C(C=C2)F)C(=O)NC(C)(C)C

Isomeric SMILES

CCS(=O)(=O)OC1=CC=CC(=C1)CN(CC2=CC=C(C=C2)F)C(=O)NC(C)(C)C

InChI

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