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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1497827
CHEMBL1497827
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16N2O4S

Additional synonyms for CHEMBL1497827 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CCCN(C1)S(=O)(=O)c2ccccc2[N+](=O)[O-]
Standard InChI InChI=1S/C12H16N2O4S/c1-10-5-4-8-13(9-10)19(17,18)12-7-3-2-6 ...
Download InChI
Standard InChI Key ZCHRWPUDSHETPY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1497827

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
284.3 284.0831 2.02 3 80.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.03 3.03 1 19 0.63

Structural Alerts

There are 5 structural alerts for CHEMBL1497827. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZCHRWPUDSHETPY-UHFFFAOYSA-N
PubChem SID: 17507320

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1497827



eMolecules 1221602
Mcule MCULE-3727799774
MolPort MolPort-000-431-494
PubChem 3107290

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