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

Systemtic Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methyl-benzoic acid Openeye Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methyl-benzoic acid CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]sulfonyl]-4-methylbenzoic acid IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methylbenzoic acid Traditional Name: 4-methyl-3-(4-piperonylpiperazino)sulfonyl-benzoic acid Formula: C20H22N2O6S MolecularWeight: 418.46348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H22N2O6S/c1-14-2-4-16(20(23)24)11-19(14)29(25,26)22-8-6-21(7-9-22)12-15-3-5-17-18(10-15)28-13-27-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,24)