5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-chloranyl-4-fluoranyl-benzoic acid

Systemtic Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-chloranyl-4-fluoranyl-benzoic acid Openeye Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-chloro-4-fluoro-benzoic acid CAS Name: 5-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]sulfonyl]-2-chloro-4-fluorobenzoic acid IUPAC Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-chloro-4-fluorobenzoic acid Traditional Name: 2-chloro-4-fluoro-5-(4-piperonylpiperazino)sulfonyl-benzoic acid Formula: C19H18ClFN2O6S MolecularWeight: 456.872423

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=C(C=C(C(=C4)C(=O)O)Cl)F

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=C(C=C(C(=C4)C(=O)O)Cl)F

InChI

InChI=1S/C19H18ClFN2O6S/c20-14-9-15(21)18(8-13(14)19(24)25)30(26,27)23-5-3-22(4-6-23)10-12-1-2-16-17(7-12)29-11-28-16/h1-2,7-9H,3-6,10-11H2,(H,24,25)