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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL451332
CHEMBL451332
Compound Name
ChEMBL Synonyms 3-(4-Sulfamoylphenyl)Propanoic Acid
Max Phase 0
Trade Names
Molecular Formula C9H11NO4S

Additional synonyms for CHEMBL451332 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1ccc(CCC(=O)O)cc1
Standard InChI InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1 ...
Download InChI
Standard InChI Key JUEONDBIBADVGD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL451332

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
229.3 229.0409 0.35 4 97.46 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.52 - -.65 -3.47 1 15 0.78

Structural Alerts

There are no structural alerts for CHEMBL451332

Compound Cross References

ChemSpider ChemSpider:JUEONDBIBADVGD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL451332



BindingDB 29277
Brenda 75655 12035
DrugBank DB08156
eMolecules 1535459
IBM Patent System 0BA1F9CDB06F6EE0227335857D7CC168
Mcule MCULE-9111713187
MolPort MolPort-001-769-253
Nikkaji J3.529.195D
PDBe M28
PubChem 3161908
PubChem: Thomson Pharma 96070582
SureChEMBL SCHEMBL4964212
ZINC ZINC000004362893

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