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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(phenylsulfonylamino)benzoic acid Openeye Name: 3-(benzenesulfonamido)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]benzoic acid CAS Name: 3-(benzenesulfonamido)-4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]benzoic acid IUPAC Name: 3-(benzenesulfonamido)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]benzoic acid Traditional Name: 3-(benzenesulfonamido)-4-(4-piperonylpiperazino)benzoic acid Formula: C25H25N3O6S MolecularWeight: 495.5475

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4)C(=O)O)NS(=O)(=O)C5=CC=CC=C5

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4)C(=O)O)NS(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H25N3O6S/c29-25(30)19-7-8-22(21(15-19)26-35(31,32)20-4-2-1-3-5-20)28-12-10-27(11-13-28)16-18-6-9-23-24(14-18)34-17-33-23/h1-9,14-15,26H,10-13,16-17H2,(H,29,30)