6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one

C13H13NO4S — CID 18407407

IUPAC6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one
SMILESCc1cc(CS(=O)(=O)c2ccccc2)n(O)c(=O)c1
InChIInChI=1S/C13H13NO4S/c1-10-7-11(14(16)13(15)8-10)9-19(17,18)12-5-3-2-4-6-12/h2-8,16H,9H2,1H3
InChIKeyIIQCUCYKRFXIHP-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.37
Rot. Bonds3

About 6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one

6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one (PubChem CID 18407407) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one
PubChem CID18407407
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one
SMILESCc1cc(CS(=O)(=O)c2ccccc2)n(O)c(=O)c1
InChIInChI=1S/C13H13NO4S/c1-10-7-11(14(16)13(15)8-10)9-19(17,18)12-5-3-2-4-6-12/h2-8,16H,9H2,1H3
InChIKeyIIQCUCYKRFXIHP-UHFFFAOYSA-N
XLogP1.37
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one?
The IUPAC name of 6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one (CID 18407407) is 6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one?
The canonical SMILES for 6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one is Cc1cc(CS(=O)(=O)c2ccccc2)n(O)c(=O)c1.
What is the InChIKey of 6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one?
The InChIKey is IIQCUCYKRFXIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-10-7-11(14(16)13(15)8-10)9-19(17,18)12-5-3-2-4-6-12/h2-8,16H,9H2,1H3.
What are the key properties of 6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one?
6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one has a molecular weight of 279.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-1-hydroxy-4-methylpyridin-2-one is sourced from PubChem (CID 18407407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).