1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone

C7H7ClN2O3S — CID 133056763

IUPAC1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone
SMILESCC(=O)c1cc(Cl)nc(S(C)(=O)=O)n1
InChIInChI=1S/C7H7ClN2O3S/c1-4(11)5-3-6(8)10-7(9-5)14(2,12)13/h3H,1-2H3
InChIKeyPYPHWJIIJWPYDI-UHFFFAOYSA-N
MW234.66 g/mol
LogP0.74
Rot. Bonds2

About 1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone

1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone (PubChem CID 133056763) has the molecular formula C7H7ClN2O3S and a molecular weight of 234.66 g/mol. Its IUPAC name is 1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone
PubChem CID133056763
Molecular FormulaC7H7ClN2O3S
Molecular Weight234.66 g/mol
Exact Mass233.99
IUPAC Name1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone
SMILESCC(=O)c1cc(Cl)nc(S(C)(=O)=O)n1
InChIInChI=1S/C7H7ClN2O3S/c1-4(11)5-3-6(8)10-7(9-5)14(2,12)13/h3H,1-2H3
InChIKeyPYPHWJIIJWPYDI-UHFFFAOYSA-N
XLogP0.74
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone?
The IUPAC name of 1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone (CID 133056763) is 1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone?
The canonical SMILES for 1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone is CC(=O)c1cc(Cl)nc(S(C)(=O)=O)n1.
What is the InChIKey of 1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone?
The InChIKey is PYPHWJIIJWPYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O3S/c1-4(11)5-3-6(8)10-7(9-5)14(2,12)13/h3H,1-2H3.
What are the key properties of 1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone?
1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone has a molecular weight of 234.66 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 133056763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).