5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide

C13H16N2O4S — CID 87279384

IUPAC5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide
SMILESC#Cc1cc(S(N)(=O)=O)cnc1OCC1CCOCC1
InChIInChI=1S/C13H16N2O4S/c1-2-11-7-12(20(14,16)17)8-15-13(11)19-9-10-3-5-18-6-4-10/h1,7-8,10H,3-6,9H2,(H2,14,16,17)
InChIKeyGDOAOBGXWGBUPK-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.52
Rot. Bonds4

About 5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide

5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide (PubChem CID 87279384) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide
PubChem CID87279384
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide
SMILESC#Cc1cc(S(N)(=O)=O)cnc1OCC1CCOCC1
InChIInChI=1S/C13H16N2O4S/c1-2-11-7-12(20(14,16)17)8-15-13(11)19-9-10-3-5-18-6-4-10/h1,7-8,10H,3-6,9H2,(H2,14,16,17)
InChIKeyGDOAOBGXWGBUPK-UHFFFAOYSA-N
XLogP0.52
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.52
H-Bond Donors ≤ 51
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 5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide?
The IUPAC name of 5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide (CID 87279384) is 5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide.
What is the SMILES notation for 5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide?
The canonical SMILES for 5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide is C#Cc1cc(S(N)(=O)=O)cnc1OCC1CCOCC1.
What is the InChIKey of 5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide?
The InChIKey is GDOAOBGXWGBUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-11-7-12(20(14,16)17)8-15-13(11)19-9-10-3-5-18-6-4-10/h1,7-8,10H,3-6,9H2,(H2,14,16,17).
What are the key properties of 5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide?
5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide has a molecular weight of 296.35 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-(oxan-4-ylmethoxy)pyridine-3-sulfonamide is sourced from PubChem (CID 87279384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).