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

Systemtic Name: methyl 4-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanoylamino]butanoate Openeye Name: methyl 4-[[2-[4-[(E)-styryl]sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate CAS Name: 4-[[1-oxo-2-[4-[(E)-2-phenylethenyl]sulfonyl-1-piperazin-1-iumyl]ethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate Traditional Name: 4-[[2-[4-[(E)-styryl]sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butyric acid methyl ester Formula: C19H28N3O5S+ MolecularWeight: 410.50772

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H27N3O5S/c1-27-19(24)8-5-10-20-18(23)16-21-11-13-22(14-12-21)28(25,26)15-9-17-6-3-2-4-7-17/h2-4,6-7,9,15H,5,8,10-14,16H2,1H3,(H,20,23)/p+1/b15-9+