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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL68280
CHEMBL68280
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19NO2S

Additional synonyms for CHEMBL68280 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)S(=O)(=O)NCC(C)c1ccccc1
Standard InChI InChI=1S/C12H19NO2S/c1-10(2)16(14,15)13-9-11(3)12-7-5-4-6-8- ...
Download InChI
Standard InChI Key HIYDOWJVBIJBQF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL68280

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
241.4 241.1136 2.12 5 46.17 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
11.24 - 2.21 2.21 1 16 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL68280. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HIYDOWJVBIJBQF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL68280



IBM Patent System 5F083B608BFBE37595D8A5A9DC4DA74B
PubChem 21893415
SureChEMBL SCHEMBL3704221

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