2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid

C15H12N2O4S — CID 67588629

IUPAC2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C15H12N2O4S/c18-15(19)11-17-22(20,21)14-8-5-12(6-9-14)4-7-13-3-1-2-10-16-13/h1-3,5-6,8-10,17H,11H2,(H,18,19)
InChIKeyDYBCBQGTWWWVGG-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.84
Rot. Bonds4

About 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid

2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid (PubChem CID 67588629) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid
PubChem CID67588629
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C15H12N2O4S/c18-15(19)11-17-22(20,21)14-8-5-12(6-9-14)4-7-13-3-1-2-10-16-13/h1-3,5-6,8-10,17H,11H2,(H,18,19)
InChIKeyDYBCBQGTWWWVGG-UHFFFAOYSA-N
XLogP0.84
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445
tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate
CID 67589903
2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170467064
2-[[4-(4-chlorobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170468673
2-[(4-pyridin-4-ylphenyl)sulfonylamino]acetic acid
CID 110454054
4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 42610407
2-[2-(4-iodophenyl)ethynyl]pyridine
CID 125483767
2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 55772241
5-pyridin-2-ylpent-4-ynoic acid
CID 66598382
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
3-[2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethynyl]benzoic acid
CID 56662701

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid (CID 67588629) is 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1.
What is the InChIKey of 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is DYBCBQGTWWWVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c18-15(19)11-17-22(20,21)14-8-5-12(6-9-14)4-7-13-3-1-2-10-16-13/h1-3,5-6,8-10,17H,11H2,(H,18,19).
What are the key properties of 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid?
2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 316.34 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 67588629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).