2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid

C21H16N2O5S — CID 3086668

IUPAC2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid
SMILESCc1cccnc1NS(=O)(=O)c1ccc(C#Cc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H16N2O5S/c1-14-3-2-12-22-20(14)23-29(27,28)17-9-6-15(7-10-17)4-5-16-8-11-19(24)18(13-16)21(25)26/h2-3,6-13,24H,1H3,(H,22,23)(H,25,26)
InChIKeyWJLQPSZXCOYTHS-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.99
Rot. Bonds4

About 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid

2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid (PubChem CID 3086668) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid
PubChem CID3086668
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid
SMILESCc1cccnc1NS(=O)(=O)c1ccc(C#Cc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H16N2O5S/c1-14-3-2-12-22-20(14)23-29(27,28)17-9-6-15(7-10-17)4-5-16-8-11-19(24)18(13-16)21(25)26/h2-3,6-13,24H,1H3,(H,22,23)(H,25,26)
InChIKeyWJLQPSZXCOYTHS-UHFFFAOYSA-N
XLogP2.99
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.99
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-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid (CID 3086668) is 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid is Cc1cccnc1NS(=O)(=O)c1ccc(C#Cc2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid?
The InChIKey is WJLQPSZXCOYTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-14-3-2-12-22-20(14)23-29(27,28)17-9-6-15(7-10-17)4-5-16-8-11-19(24)18(13-16)21(25)26/h2-3,6-13,24H,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid?
2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid has a molecular weight of 408.44 g/mol, XLogP of 2.99, 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-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 3086668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).