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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1896308
CHEMBL1896308
Compound Name
ChEMBL Synonyms 4-(N-Methylphenylsulfonamido)Benzoic Acid
Max Phase 0
Trade Names
Molecular Formula C14H13NO4S

Additional synonyms for CHEMBL1896308 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(c1ccc(cc1)C(=O)O)S(=O)(=O)c2ccccc2
Standard InChI InChI=1S/C14H13NO4S/c1-15(12-9-7-11(8-10-12)14(16)17)20(18,1 ...
Download InChI
Standard InChI Key UKZSZLMBZKZOQQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1896308

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
291.3 291.0565 2.21 4 74.68 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.25 - .48 -2.37 2 20 0.94

Structural Alerts

There are 1 structural alerts for CHEMBL1896308. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UKZSZLMBZKZOQQ-UHFFFAOYSA-N
PubChem SID: 7973596

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1896308



BindingDB 50396734
eMolecules 1237625
IBM Patent System 6D6D9EE4F4CCF3670AB7894A11DEE569
Mcule MCULE-5849703335
MolPort MolPort-001-028-771
PubChem 804306
SureChEMBL SCHEMBL3718777
ZINC ZINC000000312952

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