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

Systemtic Name: [4-chloranyl-2-[[cyclopropyl(3-methylbutanoyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [4-chloro-2-[[cyclopropyl(3-methylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [4-chloro-2-[[cyclopropyl-(3-methyl-1-oxobutyl)amino]methyl]phenyl] ester IUPAC Name: [4-chloro-2-[[cyclopropyl(3-methylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [4-chloro-2-[[cyclopropyl(isovaleryl)amino]methyl]phenyl] ester Formula: C21H23ClFNO4S MolecularWeight: 439.928023

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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)C3CC3

Isomeric SMILES

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

InChI

InChI=1S/C21H23ClFNO4S/c1-14(2)11-21(25)24(18-6-7-18)13-15-12-16(22)3-10-20(15)28-29(26,27)19-8-4-17(23)5-9-19/h3-5,8-10,12,14,18H,6-7,11,13H2,1-2H3