2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid

C20H14N2O5S — CID 19423428

IUPAC2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1cc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIInChI=1S/C20H14N2O5S/c23-18-11-8-15(13-17(18)20(24)25)5-4-14-6-9-16(10-7-14)28(26,27)22-19-3-1-2-12-21-19/h1-3,6-13,23H,(H,21,22)(H,24,25)
InChIKeyJJNQWYPLIWCKRB-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.69
Rot. Bonds4

About 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid

2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid (PubChem CID 19423428) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid
PubChem CID19423428
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC Name2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1cc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIInChI=1S/C20H14N2O5S/c23-18-11-8-15(13-17(18)20(24)25)5-4-14-6-9-16(10-7-14)28(26,27)22-19-3-1-2-12-21-19/h1-3,6-13,23H,(H,21,22)(H,24,25)
InChIKeyJJNQWYPLIWCKRB-UHFFFAOYSA-N
XLogP2.69
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid (CID 19423428) is 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid is O=C(O)c1cc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O.
What is the InChIKey of 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid?
The InChIKey is JJNQWYPLIWCKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5S/c23-18-11-8-15(13-17(18)20(24)25)5-4-14-6-9-16(10-7-14)28(26,27)22-19-3-1-2-12-21-19/h1-3,6-13,23H,(H,21,22)(H,24,25).
What are the key properties of 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid?
2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid has a molecular weight of 394.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 19423428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).