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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333417
CHEMBL2333417
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H7F4NO5S2

Additional synonyms for CHEMBL2333417 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO
Standard InChI InChI=1S/C8H7F4NO5S2/c9-3-5(11)8(20(13,17)18)6(12)4(10)7(3)1 ...
Download InChI
Standard InChI Key WZGGLNWNBUCLIP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333417

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
337.3 336.9702 -0.34 4 114.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.32 - .08 .03 1 20 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL2333417. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WZGGLNWNBUCLIP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333417



BindingDB 50429900
Nikkaji J3.217.882K
PDBe V13
PubChem 71299337
PubChem: Thomson Pharma 163636317
SureChEMBL SCHEMBL15647284
ZINC ZINC000095586323

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/WZGGLNWNBUCLIP-UHFFFAOYSA-N spacer
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