IDRA-21   

GtoPdb Ligand ID: 4219

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 66.58
Molecular weight 232.01
XLogP 1.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1Nc2ccc(cc2S(=O)(=O)N1)Cl
Isomeric SMILES CC1Nc2ccc(cc2S(=O)(=O)N1)Cl
InChI InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3
InChI Key VZRNTCHTJRLTMU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-chloro-3-methyl-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
Database Links
CAS Registry No. 163936-78-5 (source: Scifinder)
ChEMBL Ligand CHEMBL77862
GtoPdb PubChem SID 178101036
PubChem CID 3688
Search Google for chemical match using the InChIKey VZRNTCHTJRLTMU-UHFFFAOYSA-N
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Wikipedia IDRA-21

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Tocris
IDRA 21
Cat. No. 1219