2-[[4-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-nitro-phenyl]sulfonylamino]benzoic acid

Systemtic Name: 2-[[4-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-nitro-phenyl]sulfonylamino]benzoic acid Openeye Name: 2-[[4-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazino]-3-nitro-phenyl]sulfonylamino]benzoic acid CAS Name: 2-[[4-[[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]hydrazo]-3-nitrophenyl]sulfonylamino]benzoic acid IUPAC Name: 2-[[4-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid Traditional Name: 2-[[3-nitro-4-[N'-(piperonylthiocarbamoyl)hydrazino]phenyl]sulfonylamino]benzoic acid Formula: C22H19N5O8S2 MolecularWeight: 545.54496

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=S)NNC3=C(C=C(C=C3)S(=O)(=O)NC4=CC=CC=C4C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=S)NNC3=C(C=C(C=C3)S(=O)(=O)NC4=CC=CC=C4C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C22H19N5O8S2/c28-21(29)15-3-1-2-4-16(15)26-37(32,33)14-6-7-17(18(10-14)27(30)31)24-25-22(36)23-11-13-5-8-19-20(9-13)35-12-34-19/h1-10,24,26H,11-12H2,(H,28,29)(H2,23,25,36)