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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310984
CHEMBL3310984
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19NO2S

Additional synonyms for CHEMBL3310984 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(C)NS(=O)(=O)c1ccc(C)cc1
Standard InChI InChI=1S/C12H19NO2S/c1-4-5-11(3)13-16(14,15)12-8-6-10(2)7-9- ...
Download InChI
Standard InChI Key ODMWZCBRHGGIGM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310984

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 2.46 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
12.05 - 3.28 3.28 1 16 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL3310984. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ODMWZCBRHGGIGM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310984



BindingDB 50046166
eMolecules 1966525
Mcule MCULE-8932457220
MolPort MolPort-001-510-874
Nikkaji J2.633.605H
PubChem 3703019
PubChem: Thomson Pharma 15949110

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