[3-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[cyclopropyl-(3,3-dimethyl-1-oxobutyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] ester Formula: C22H26FNO4S MolecularWeight: 419.509543

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26FNO4S/c1-22(2,3)14-21(25)24(18-9-10-18)15-16-5-4-6-19(13-16)28-29(26,27)20-11-7-17(23)8-12-20/h4-8,11-13,18H,9-10,14-15H2,1-3H3