tert-butyl 4-[2-[4-(3-fluoranyl-4-methylsulfonyl-phenyl)-1-oxidanidyl-piperazin-1-ium-1-yl]ethyl]piperidine-1-carboxylate

Systemtic Name: tert-butyl 4-[2-[4-(3-fluoranyl-4-methylsulfonyl-phenyl)-1-oxidanidyl-piperazin-1-ium-1-yl]ethyl]piperidine-1-carboxylate Openeye Name: tert-butyl 4-[2-[4-(3-fluoro-4-methylsulfonyl-phenyl)-1-oxido-piperazin-1-ium-1-yl]ethyl]piperidine-1-carboxylate CAS Name: 4-[2-[4-(3-fluoro-4-methylsulfonylphenyl)-1-oxido-1-piperazin-1-iumyl]ethyl]-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[2-[4-(3-fluoro-4-methylsulfonylphenyl)-1-oxidopiperazin-1-ium-1-yl]ethyl]piperidine-1-carboxylate Traditional Name: 4-[2-[4-(3-fluoro-4-mesyl-phenyl)-1-oxido-piperazin-1-ium-1-yl]ethyl]piperidine-1-carboxylic acid tert-butyl ester Formula: C23H36FN3O5S MolecularWeight: 485.612443

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCC(CC1)CC[N+]2(CCN(CC2)C3=CC(=C(C=C3)S(=O)(=O)C)F)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCC(CC1)CC[N+]2(CCN(CC2)C3=CC(=C(C=C3)S(=O)(=O)C)F)[O-]

InChI

InChI=1S/C23H36FN3O5S/c1-23(2,3)32-22(28)26-10-7-18(8-11-26)9-14-27(29)15-12-25(13-16-27)19-5-6-21(20(24)17-19)33(4,30)31/h5-6,17-18H,7-16H2,1-4H3