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

C21H16N2O5S — CID 19423427

IUPAC2-hydroxy-5-[2-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid
SMILESCc1cccnc1NS(=O)(=O)c1cccc(C#Cc2ccc(O)c(C(=O)O)c2)c1
InChIInChI=1S/C21H16N2O5S/c1-14-4-3-11-22-20(14)23-29(27,28)17-6-2-5-15(12-17)7-8-16-9-10-19(24)18(13-16)21(25)26/h2-6,9-13,24H,1H3,(H,22,23)(H,25,26)
InChIKeyLASAMZMYOHLJRQ-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.99
Rot. Bonds4

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

2-hydroxy-5-[2-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid (PubChem CID 19423427) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid
PubChem CID19423427
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name2-hydroxy-5-[2-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid
SMILESCc1cccnc1NS(=O)(=O)c1cccc(C#Cc2ccc(O)c(C(=O)O)c2)c1
InChIInChI=1S/C21H16N2O5S/c1-14-4-3-11-22-20(14)23-29(27,28)17-6-2-5-15(12-17)7-8-16-9-10-19(24)18(13-16)21(25)26/h2-6,9-13,24H,1H3,(H,22,23)(H,25,26)
InChIKeyLASAMZMYOHLJRQ-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-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid (CID 19423427) is 2-hydroxy-5-[2-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid is Cc1cccnc1NS(=O)(=O)c1cccc(C#Cc2ccc(O)c(C(=O)O)c2)c1.
What is the InChIKey of 2-hydroxy-5-[2-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid?
The InChIKey is LASAMZMYOHLJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-14-4-3-11-22-20(14)23-29(27,28)17-6-2-5-15(12-17)7-8-16-9-10-19(24)18(13-16)21(25)26/h2-6,9-13,24H,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-hydroxy-5-[2-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid?
2-hydroxy-5-[2-[3-[(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-[3-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 19423427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).