methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate

C21H16N2O5S — CID 19423375

IUPACmethyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIInChI=1S/C21H16N2O5S/c1-28-21(25)18-14-16(9-12-19(18)24)6-5-15-7-10-17(11-8-15)29(26,27)23-20-4-2-3-13-22-20/h2-4,7-14,24H,1H3,(H,22,23)
InChIKeyDDRVRLBDKVCUGM-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate

methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate (PubChem CID 19423375) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate
PubChem CID19423375
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Namemethyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIInChI=1S/C21H16N2O5S/c1-28-21(25)18-14-16(9-12-19(18)24)6-5-15-7-10-17(11-8-15)29(26,27)23-20-4-2-3-13-22-20/h2-4,7-14,24H,1H3,(H,22,23)
InChIKeyDDRVRLBDKVCUGM-UHFFFAOYSA-N
XLogP2.77
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.77
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 methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate (CID 19423375) is methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate is COC(=O)c1cc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate?
The InChIKey is DDRVRLBDKVCUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-28-21(25)18-14-16(9-12-19(18)24)6-5-15-7-10-17(11-8-15)29(26,27)23-20-4-2-3-13-22-20/h2-4,7-14,24H,1H3,(H,22,23).
What are the key properties of methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate?
methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate has a molecular weight of 408.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 19423375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).