1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanyl-ethanone

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanyl-ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanyl-ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(2-fluorophenyl)thio]ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone Traditional Name: 2-[(2-fluorophenyl)thio]-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C20H22FN2O3S+ MolecularWeight: 389.463683

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=CC=CC=C4F

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=CC=CC=C4F

InChI

InChI=1S/C20H21FN2O3S/c21-16-3-1-2-4-19(16)27-13-20(24)23-9-7-22(8-10-23)12-15-5-6-17-18(11-15)26-14-25-17/h1-6,11H,7-10,12-14H2/p+1