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

Systemtic Name: [3-[[(4-fluorophenyl)methyl-(3-methylbutanoyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[(4-fluorophenyl)methyl-(3-methylbutanoyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[(4-fluorophenyl)methyl-(3-methyl-1-oxobutyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[(4-fluorophenyl)methyl-(3-methylbutanoyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[(4-fluorobenzyl)-isovaleryl-amino]methyl]phenyl] ester Formula: C21H26FNO4S MolecularWeight: 407.498843

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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)CC(C)C

Isomeric SMILES

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

InChI

InChI=1S/C21H26FNO4S/c1-4-28(25,26)27-20-7-5-6-18(13-20)15-23(21(24)12-16(2)3)14-17-8-10-19(22)11-9-17/h5-11,13,16H,4,12,14-15H2,1-3H3