methyl 2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylethanoate

Systemtic Name: methyl 2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylethanoate Openeye Name: methyl 2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]sulfanyl]acetate CAS Name: 2-[[5-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-pyridinyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylacetate Traditional Name: 2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]thio]acetic acid methyl ester Formula: C13H20N3O4S2+ MolecularWeight: 346.4456

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)SCC(=O)OC

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)SCC(=O)OC

InChI

InChI=1S/C13H19N3O4S2/c1-15-5-7-16(8-6-15)22(18,19)11-3-4-12(14-9-11)21-10-13(17)20-2/h3-4,9H,5-8,10H2,1-2H3/p+1