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

Systemtic Name: methyl 4-[2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanoylamino]butanoate Openeye Name: methyl 4-[[2-(4-benzylsulfonylpiperazin-1-ium-1-yl)acetyl]amino]butanoate CAS Name: 4-[[1-oxo-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]ethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[2-(4-benzylsulfonylpiperazin-1-ium-1-yl)acetyl]amino]butanoate Traditional Name: 4-[[2-(4-benzylsulfonylpiperazin-1-ium-1-yl)acetyl]amino]butyric acid methyl ester Formula: C18H28N3O5S+ MolecularWeight: 398.49702

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=O)C[NH+]1CCN(CC1)S(=O)(=O)CC2=CC=CC=C2

Isomeric SMILES

COC(=O)CCCNC(=O)C[NH+]1CCN(CC1)S(=O)(=O)CC2=CC=CC=C2

InChI

InChI=1S/C18H27N3O5S/c1-26-18(23)8-5-9-19-17(22)14-20-10-12-21(13-11-20)27(24,25)15-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3,(H,19,22)/p+1