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

C16H13ClN2O5S — CID 46865970

IUPAC2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)Nc1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H13ClN2O5S/c1-25(22,23)19-14-6-11(8-18-9-14)2-3-12-7-13(17)4-5-15(12)24-10-16(20)21/h4-9,19H,10H2,1H3,(H,20,21)
InChIKeyWDZKFASIUGKPQH-UHFFFAOYSA-N
MW380.81 g/mol
LogP1.97
Rot. Bonds5

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

2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid (PubChem CID 46865970) has the molecular formula C16H13ClN2O5S and a molecular weight of 380.81 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid
PubChem CID46865970
Molecular FormulaC16H13ClN2O5S
Molecular Weight380.81 g/mol
Exact Mass380.02
IUPAC Name2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)Nc1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H13ClN2O5S/c1-25(22,23)19-14-6-11(8-18-9-14)2-3-12-7-13(17)4-5-15(12)24-10-16(20)21/h4-9,19H,10H2,1H3,(H,20,21)
InChIKeyWDZKFASIUGKPQH-UHFFFAOYSA-N
XLogP1.97
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-(pyridin-3-yl)acetamide
CID 3146340
2-[4-Chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid
CID 46865091
[4-Chloro-2-(pyridin-3-ylethynyl)phenoxy]acetic acid
CID 56594384
[4-Chloro-2-(pyridin-4-ylethynyl)phenoxy]acetic acid
CID 56594385
2-[4-Chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
CID 56594386
{4-Chloro-2-[(4-methylpyridin-3-yl)ethynyl]phenoxy}acetic acid
CID 56594387
2-[4-Chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
CID 56594511
2-[4-Chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
CID 56594512
{4-Chloro-2-[(4-hexylpyridin-3-yl)ethynyl]phenoxy}acetic acid
CID 56594513
2-[4-Chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid
CID 56594514
(4-Chloro-2-{[5-(methylsulfonyl)pyridin-3-yl]ethynyl}phenoxy)acetic acid
CID 56595046
2-[4-Chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
CID 56595047

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid (CID 46865970) is 2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid is CS(=O)(=O)Nc1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The InChIKey is WDZKFASIUGKPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5S/c1-25(22,23)19-14-6-11(8-18-9-14)2-3-12-7-13(17)4-5-15(12)24-10-16(20)21/h4-9,19H,10H2,1H3,(H,20,21).
What are the key properties of 2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid has a molecular weight of 380.81 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[5-(methanesulfonamido)-3-pyridinyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46865970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).