methyl 4-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanoylamino]butanoate

Systemtic Name: methyl 4-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanoylamino]butanoate Openeye Name: methyl 4-[[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate CAS Name: 4-[[2-[4-(3-fluorophenyl)sulfonyl-1-piperazin-1-iumyl]-1-oxoethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate Traditional Name: 4-[[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butyric acid methyl ester Formula: C17H25FN3O5S+ MolecularWeight: 402.460903

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)F

Isomeric SMILES

COC(=O)CCCNC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)F

InChI

InChI=1S/C17H24FN3O5S/c1-26-17(23)6-3-7-19-16(22)13-20-8-10-21(11-9-20)27(24,25)15-5-2-4-14(18)12-15/h2,4-5,12H,3,6-11,13H2,1H3,(H,19,22)/p+1