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

C16H17NO6S — CID 57096921

IUPAC3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid
SMILESCCc1cc(=O)n(CCC(=O)O)c(O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO6S/c1-2-11-10-13(18)17(9-8-14(19)20)16(21)15(11)24(22,23)12-6-4-3-5-7-12/h3-7,10,21H,2,8-9H2,1H3,(H,19,20)
InChIKeyDUVKJOQQYNBKFI-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.42
Rot. Bonds6

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

3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid (PubChem CID 57096921) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid
PubChem CID57096921
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid
SMILESCCc1cc(=O)n(CCC(=O)O)c(O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO6S/c1-2-11-10-13(18)17(9-8-14(19)20)16(21)15(11)24(22,23)12-6-4-3-5-7-12/h3-7,10,21H,2,8-9H2,1H3,(H,19,20)
InChIKeyDUVKJOQQYNBKFI-UHFFFAOYSA-N
XLogP1.42
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-(4-Fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]propanoic acid
CID 119362342
3-[3-(4-Fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid
CID 119362413
3-[[3-(4-Fluorophenyl)sulfonyl-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
CID 122111693
3-[3-(4-Fluorophenyl)sulfonylbutanoyl-methylamino]-2-methylpropanoic acid
CID 122111770
1-(Benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid
CID 14600464
2-[3-(Benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]acetic acid
CID 18398303
5-(Benzenesulfonyl)-1-ethyl-6-hydroxy-4-methylpyridin-2-one
CID 20518098
[5-(Benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid
CID 20562327
5-(Benzenesulfonyl)-6-hydroxy-1,4-dimethylpyridin-2-one
CID 20574973
2-[3-(Benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid
CID 67688394
3-[2,5-Dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid
CID 164544713
3-[3-(Benzenesulfonyl)propanoyl-methylamino]propanoic acid
CID 60988960

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid (CID 57096921) is 3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid is CCc1cc(=O)n(CCC(=O)O)c(O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid?
The InChIKey is DUVKJOQQYNBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-2-11-10-13(18)17(9-8-14(19)20)16(21)15(11)24(22,23)12-6-4-3-5-7-12/h3-7,10,21H,2,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid?
3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid has a molecular weight of 351.38 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)-4-ethyl-2-hydroxy-6-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 57096921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).