2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid

C16H17NO6S — CID 67688394

IUPAC2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid
SMILESCCc1cc(=O)n(C(C)C(=O)O)c(O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO6S/c1-3-11-9-13(18)17(10(2)16(20)21)15(19)14(11)24(22,23)12-7-5-4-6-8-12/h4-10,19H,3H2,1-2H3,(H,20,21)
InChIKeyWFRWXWCFXQFICG-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.59
Rot. Bonds5

About 2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid

2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid (PubChem CID 67688394) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid
PubChem CID67688394
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid
SMILESCCc1cc(=O)n(C(C)C(=O)O)c(O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO6S/c1-3-11-9-13(18)17(10(2)16(20)21)15(19)14(11)24(22,23)12-7-5-4-6-8-12/h4-10,19H,3H2,1-2H3,(H,20,21)
InChIKeyWFRWXWCFXQFICG-UHFFFAOYSA-N
XLogP1.59
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of 2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid (CID 67688394) is 2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for 2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid is CCc1cc(=O)n(C(C)C(=O)O)c(O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid?
The InChIKey is WFRWXWCFXQFICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-3-11-9-13(18)17(10(2)16(20)21)15(19)14(11)24(22,23)12-7-5-4-6-8-12/h4-10,19H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid?
2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid has a molecular weight of 351.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 67688394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).