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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL268177
CHEMBL268177
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H7IN2O2S

Additional synonyms for CHEMBL268177 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(cc1I)S(=O)(=O)N
Standard InChI InChI=1S/C6H7IN2O2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2, ...
Download InChI
Standard InChI Key HCODCRHNVCTCTR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL268177

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
298.1 297.9273 0.52 1 86.18 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.85 - .8 .8 1 12 0.59

Structural Alerts

There are 7 structural alerts for CHEMBL268177. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HCODCRHNVCTCTR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL268177



BindingDB 10865
Brenda 75661 6931
EPA CompTox Dashboard DTXSID40432023
IBM Patent System CF6234FB26C1B5ED590DF2C71B69316E
Nikkaji J1.184.439A
PubChem 9861037
PubChem: Thomson Pharma 14825124
SureChEMBL SCHEMBL10711314

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