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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL67624
CHEMBL67624
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18BrNO2S

Additional synonyms for CHEMBL67624 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)S(=O)(=O)NCC(C)c1ccc(Br)cc1
Standard InChI InChI=1S/C12H18BrNO2S/c1-9(2)17(15,16)14-8-10(3)11-4-6-12(13 ...
Download InChI
Standard InChI Key KKIIBZSWCOFSNB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL67624

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
320.3 319.0242 2.86 5 54.55 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.17 - 3.25 3.25 1 17 0.91

Structural Alerts

There are 4 structural alerts for CHEMBL67624. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KKIIBZSWCOFSNB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL67624



EPA CompTox Dashboard DTXSID00432963
IBM Patent System E71DDFE935128B3A7DAD3590773AED27
PubChem 9927066
PubChem: Thomson Pharma 14899269
SureChEMBL SCHEMBL5877330

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