[3-[[(4-fluorophenyl)methyl-(3-methylbutanoyl)amino]methyl]phenyl] propane-2-sulfonate

Systemtic Name: [3-[[(4-fluorophenyl)methyl-(3-methylbutanoyl)amino]methyl]phenyl] propane-2-sulfonate Openeye Name: [3-[[(4-fluorophenyl)methyl-(3-methylbutanoyl)amino]methyl]phenyl] propane-2-sulfonate CAS Name: 2-propanesulfonic acid IUPAC Name: [3-[[(4-fluorophenyl)methyl-(3-methylbutanoyl)amino]methyl]phenyl] propane-2-sulfonate Traditional Name: propane-2-sulfonic acid [3-[[(4-fluorobenzyl)-isovaleryl-amino]methyl]phenyl] ester Formula: C22H28FNO4S MolecularWeight: 421.525423

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)N(CC1=CC=C(C=C1)F)CC2=CC(=CC=C2)OS(=O)(=O)C(C)C

Isomeric SMILES

CC(C)CC(=O)N(CC1=CC=C(C=C1)F)CC2=CC(=CC=C2)OS(=O)(=O)C(C)C

InChI

InChI=1S/C22H28FNO4S/c1-16(2)12-22(25)24(14-18-8-10-20(23)11-9-18)15-19-6-5-7-21(13-19)28-29(26,27)17(3)4/h5-11,13,16-17H,12,14-15H2,1-4H3