[2-tert-butyl-5-methyl-4-(phenylsulfonyl)pyrazol-3-yl] 1,3-benzodioxole-5-carboxylate

Systemtic Name: [2-tert-butyl-5-methyl-4-(phenylsulfonyl)pyrazol-3-yl] 1,3-benzodioxole-5-carboxylate Openeye Name: [4-(benzenesulfonyl)-2-tert-butyl-5-methyl-pyrazol-3-yl] 1,3-benzodioxole-5-carboxylate CAS Name: 1,3-benzodioxole-5-carboxylic acid [4-(benzenesulfonyl)-2-tert-butyl-5-methyl-3-pyrazolyl] ester IUPAC Name: [4-(benzenesulfonyl)-2-tert-butyl-5-methylpyrazol-3-yl] 1,3-benzodioxole-5-carboxylate Traditional Name: piperonylic acid (4-besyl-2-tert-butyl-5-methyl-pyrazol-3-yl) ester Formula: C22H22N2O6S MolecularWeight: 442.48488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1S(=O)(=O)C2=CC=CC=C2)OC(=O)C3=CC4=C(C=C3)OCO4)C(C)(C)C

Isomeric SMILES

CC1=NN(C(=C1S(=O)(=O)C2=CC=CC=C2)OC(=O)C3=CC4=C(C=C3)OCO4)C(C)(C)C

InChI

InChI=1S/C22H22N2O6S/c1-14-19(31(26,27)16-8-6-5-7-9-16)20(24(23-14)22(2,3)4)30-21(25)15-10-11-17-18(12-15)29-13-28-17/h5-12H,13H2,1-4H3