piretanide   Click here for help

GtoPdb Ligand ID: 4742

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 118.31
Molecular weight 362.09
XLogP 2.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1cc(N2CCCC2)c(c(c1)S(=O)(=O)N)Oc1ccccc1
Isomeric SMILES OC(=O)c1cc(N2CCCC2)c(c(c1)S(=O)(=O)N)Oc1ccccc1
InChI InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)
InChI Key UJEWTUDSLQGTOA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-phenoxy-3-(pyrrolidin-1-yl)-5-sulfamoylbenzoic acid
International Nonproprietary Names Click here for help
INN number INN
3741 piretanide
Database Links Click here for help
CAS Registry No. 55837-27-9 (source: Scifinder)
ChEMBL Ligand CHEMBL349803
DrugBank Ligand DB02925
DrugCentral Ligand 2201
GtoPdb PubChem SID 178101453
PubChem CID 4849
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Wikipedia Piretanide