[2-[[tert-butylcarbamoyl(2-dimethylaminoethyl)amino]methyl]-4-chloranyl-phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [2-[[tert-butylcarbamoyl(2-dimethylaminoethyl)amino]methyl]-4-chloranyl-phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [2-[[tert-butylcarbamoyl(2-dimethylaminoethyl)amino]methyl]-4-chloro-phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [2-[[[(tert-butylamino)-oxomethyl]-(2-dimethylaminoethyl)amino]methyl]-4-chlorophenyl] ester IUPAC Name: [2-[[tert-butylcarbamoyl(2-dimethylaminoethyl)amino]methyl]-4-chlorophenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [2-[[tert-butylcarbamoyl(2-dimethylaminoethyl)amino]methyl]-4-chloro-phenyl] ester Formula: C22H29ClFN3O4S MolecularWeight: 485.999763

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29ClFN3O4S/c1-22(2,3)25-21(28)27(13-12-26(4)5)15-16-14-17(23)6-11-20(16)31-32(29,30)19-9-7-18(24)8-10-19/h6-11,14H,12-13,15H2,1-5H3,(H,25,28)