21140 <common-name>Penflutizide</common-name> <description nil="true"/> <cas>1766-91-2</cas> <pubchem-id>4726</pubchem-id> <chemical-formula>C13H18F3N3O4S2</chemical-formula> <weight>401.4</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-22T06:43:24Z</created-at> <updated-at type="dateTime">2026-08-19T01:19:11Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCCCCC1NC2=C(C=C(C(=C2)C(F)(F)F)S(N)(=O)=O)S(=O)(=O)N1</moldb-smiles> <moldb-formula>C13H18F3N3O4S2</moldb-formula> <moldb-inchi>InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)</moldb-inchi> <moldb-inchikey>AKHXXQAIVSMYIS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">401.42</moldb-average-mass> <moldb-mono-mass type="decimal">401.069082909</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4564</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM020035</chemdb-id> <dsstox-id>DTXSID3048815</dsstox-id> <toxcast-id>48815</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00009307</susdat-id> <iupac>1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide</iupac> <moldb-polar-surface-area>118.35999999999999</moldb-polar-surface-area> <moldb-refractivity>87.39259999999997</moldb-refractivity> <moldb-polarizability>36.21478459715807</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>9.048972307900707</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.7080276004308903</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>1.90</moldb-alogps-logp> <moldb-alogps-logs>-3.14</moldb-alogps-logs> <moldb-alogps-solubility>2.89e-01 g/l</moldb-alogps-solubility> </compound>