[4-chloranyl-2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [4-chloranyl-2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [4-chloro-2-[[isopropyl(3-methylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [4-chloro-2-[[(3-methyl-1-oxobutyl)-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [4-chloro-2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [4-chloro-2-[[isopropyl(isovaleryl)amino]methyl]phenyl] ester Formula: C21H25ClFNO4S MolecularWeight: 441.943903

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25ClFNO4S/c1-14(2)11-21(25)24(15(3)4)13-16-12-17(22)5-10-20(16)28-29(26,27)19-8-6-18(23)7-9-19/h5-10,12,14-15H,11,13H2,1-4H3