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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(methylsulfonylamino)benzoic acid Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(methanesulfonamido)benzoic acid CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(methanesulfonamido)benzoic acid IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(methanesulfonamido)benzoic acid Traditional Name: 3-(methanesulfonamido)-4-(4-piperonylpiperazino)benzoic acid Formula: C20H23N3O6S MolecularWeight: 433.47812

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)NC1=C(C=CC(=C1)C(=O)O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CS(=O)(=O)NC1=C(C=CC(=C1)C(=O)O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H23N3O6S/c1-30(26,27)21-16-11-15(20(24)25)3-4-17(16)23-8-6-22(7-9-23)12-14-2-5-18-19(10-14)29-13-28-18/h2-5,10-11,21H,6-9,12-13H2,1H3,(H,24,25)