ethyl 4-[[[4-chloranyl-3-(trifluoromethyl)phenyl]sulfonyl-methyl-amino]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[[4-chloranyl-3-(trifluoromethyl)phenyl]sulfonyl-methyl-amino]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-methyl-amino]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-methyl-amino]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C16H22ClF3N3O4S+ MolecularWeight: 444.87679

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CN(C)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CN(C)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F

InChI

InChI=1S/C16H21ClF3N3O4S/c1-3-27-15(24)23-8-6-22(7-9-23)11-21(2)28(25,26)12-4-5-14(17)13(10-12)16(18,19)20/h4-5,10H,3,6-9,11H2,1-2H3/p+1