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

Systemtic Name: [4-chloranyl-2-[[2-dimethylaminoethyl(3-methylbutanoyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [4-chloro-2-[[2-dimethylaminoethyl(3-methylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [4-chloro-2-[[2-dimethylaminoethyl-(3-methyl-1-oxobutyl)amino]methyl]phenyl] ester IUPAC Name: [4-chloro-2-[[2-dimethylaminoethyl(3-methylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [4-chloro-2-[[2-dimethylaminoethyl(isovaleryl)amino]methyl]phenyl] ester Formula: C22H28ClFN2O4S MolecularWeight: 470.985123

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28ClFN2O4S/c1-16(2)13-22(27)26(12-11-25(3)4)15-17-14-18(23)5-10-21(17)30-31(28,29)20-8-6-19(24)7-9-20/h5-10,14,16H,11-13,15H2,1-4H3