potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate

C21H15KN2O5S — CID 23698895

IUPACpotassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate
SMILESCc1cccnc1NS(=O)(=O)c1ccc(C#Cc2ccc(O)c(C(=O)[O-])c2)cc1.[K+]
InChIInChI=1S/C21H16N2O5S.K/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);/q;+1/p-1
InChIKeyMHLIMRUNQAERLR-UHFFFAOYSA-M
MW446.53 g/mol
LogP-1.34
Rot. Bonds4

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

potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate (PubChem CID 23698895) has the molecular formula C21H15KN2O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namepotassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate
PubChem CID23698895
Molecular FormulaC21H15KN2O5S
Molecular Weight446.53 g/mol
Exact Mass446.03
IUPAC Namepotassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate
SMILESCc1cccnc1NS(=O)(=O)c1ccc(C#Cc2ccc(O)c(C(=O)[O-])c2)cc1.[K+]
InChIInChI=1S/C21H16N2O5S.K/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);/q;+1/p-1
InChIKeyMHLIMRUNQAERLR-UHFFFAOYSA-M
XLogP-1.34
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate?
The IUPAC name of potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate (CID 23698895) is potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate?
The canonical SMILES for potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate is Cc1cccnc1NS(=O)(=O)c1ccc(C#Cc2ccc(O)c(C(=O)[O-])c2)cc1.[K+].
What is the InChIKey of potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate?
The InChIKey is MHLIMRUNQAERLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N2O5S.K/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);/q;+1/p-1.
What are the key properties of potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate?
potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate has a molecular weight of 446.53 g/mol, XLogP of -1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 23698895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).