2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid

C17H15ClN2O6S — CID 56595049

IUPAC2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)NCCO)c1
InChIInChI=1S/C17H15ClN2O6S/c18-14-3-4-16(26-11-17(22)23)13(8-14)2-1-12-7-15(10-19-9-12)27(24,25)20-5-6-21/h3-4,7-10,20-21H,5-6,11H2,(H,22,23)
InChIKeyNIJQJBYPDVKFBW-UHFFFAOYSA-N
MW410.84 g/mol
LogP0.87
Rot. Bonds7

About 2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid (PubChem CID 56595049) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
PubChem CID56595049
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Name2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)NCCO)c1
InChIInChI=1S/C17H15ClN2O6S/c18-14-3-4-16(26-11-17(22)23)13(8-14)2-1-12-7-15(10-19-9-12)27(24,25)20-5-6-21/h3-4,7-10,20-21H,5-6,11H2,(H,22,23)
InChIKeyNIJQJBYPDVKFBW-UHFFFAOYSA-N
XLogP0.87
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 50.87
H-Bond Donors ≤ 53
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 2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid (CID 56595049) is 2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)NCCO)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The InChIKey is NIJQJBYPDVKFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c18-14-3-4-16(26-11-17(22)23)13(8-14)2-1-12-7-15(10-19-9-12)27(24,25)20-5-6-21/h3-4,7-10,20-21H,5-6,11H2,(H,22,23).
What are the key properties of 2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid has a molecular weight of 410.84 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[5-(2-hydroxyethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56595049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).