hydroflumethiazide   Click here for help

GtoPdb Ligand ID: 7197

Synonyms: Saluron®
Approved drug PDB Ligand
hydroflumethiazide is an approved drug
Compound class: Synthetic organic
Comment: Hydroflumethiazide is a diuretic.

hydroflumethiazide is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 135.12
Molecular weight 330.99
XLogP -0.17
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES FC(c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N)(F)F
Isomeric SMILES FC(c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N)(F)F
InChI InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
InChI Key DMDGGSIALPNSEE-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes
Approved drug? Yes.
IUPAC Name Click here for help
1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide
International Nonproprietary Names Click here for help
INN number INN
895 hydroflumethiazide
Synonyms Click here for help
Saluron®
Database Links Click here for help
CAS Registry No. 135-09-1
ChEMBL Ligand CHEMBL1763
DrugBank Ligand DB00774
DrugCentral Ligand 1392
GtoPdb PubChem SID 178103772
PubChem CID 3647
RCSB PDB Ligand HFZ
Search Google for chemical match using the InChIKey DMDGGSIALPNSEE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DMDGGSIALPNSEE
Search PubMed clinical trials hydroflumethiazide
Search PubMed titles hydroflumethiazide
Search PubMed titles/abstracts hydroflumethiazide
UniChem Compound Search for chemical match using the InChIKey DMDGGSIALPNSEE-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DMDGGSIALPNSEE-UHFFFAOYSA-N
Wikipedia Hydroflumethiazide

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MedChemExpress
Hydroflumethiazide (links to external site)
Cat. No. HY-W011240