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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1571608
CHEMBL1571608
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13BrN2O3S

Additional synonyms for CHEMBL1571608 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1Br)S(=O)(=O)NCc2ccccn2
Standard InChI InChI=1S/C13H13BrN2O3S/c1-19-13-6-5-11(8-12(13)14)20(17,18)1 ...
Download InChI
Standard InChI Key HJQCTISGTJFWKT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1571608

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
357.2 355.983 2.33 5 68.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.37 3.98 1.08 1.08 2 20 0.89

Structural Alerts

There are 3 structural alerts for CHEMBL1571608. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HJQCTISGTJFWKT-UHFFFAOYSA-N
PubChem SID: 47201187

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1571608



eMolecules 1374838
IBM Patent System 8ED9A298A93913FE1B763865FCECA691
Mcule MCULE-3079520594
MolPort MolPort-001-975-435
PubChem 1092313
SureChEMBL SCHEMBL9047340
ZINC ZINC000000813081

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