1-(4-fluorophenyl)-4-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanyl-butan-1-one

Systemtic Name: 1-(4-fluorophenyl)-4-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanyl-butan-1-one Openeye Name: 1-(4-fluorophenyl)-4-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]sulfanyl]butan-1-one CAS Name: 1-(4-fluorophenyl)-4-[[5-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-pyridinyl]thio]-1-butanone IUPAC Name: 1-(4-fluorophenyl)-4-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylbutan-1-one Traditional Name: 1-(4-fluorophenyl)-4-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]thio]butan-1-one Formula: C20H25FN3O3S2+ MolecularWeight: 438.559203

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)SCCCC(=O)C3=CC=C(C=C3)F

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)SCCCC(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H24FN3O3S2/c1-23-10-12-24(13-11-23)29(26,27)18-8-9-20(22-15-18)28-14-2-3-19(25)16-4-6-17(21)7-5-16/h4-9,15H,2-3,10-14H2,1H3/p+1