ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate

C14H13FN2O4S — CID 6424782

IUPACethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1nccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN2O4S/c1-2-21-13(18)9-22(19,20)14-16-8-7-12(17-14)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3
InChIKeyHPRJEDOOOHRZOG-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.62
Rot. Bonds5

About ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate

ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate (PubChem CID 6424782) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate
PubChem CID6424782
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Nameethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1nccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN2O4S/c1-2-21-13(18)9-22(19,20)14-16-8-7-12(17-14)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3
InChIKeyHPRJEDOOOHRZOG-UHFFFAOYSA-N
XLogP1.62
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl {[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}acetate
CID 1151859
2-[[4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]acetic acid ethyl ester
CID 2980973
Ethyl 3-oxo-4-{[4-(3-pyridinyl)-2-pyrimidinyl]sulfanyl}butanoate
CID 608806
Methyl {[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetate
CID 713749
[4-(4-Fluoro-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetic acid isopropyl ester
CID 993296
Methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
CID 2035866
Ethyl 3-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanoate
CID 2219262
Ethyl 2-[(5-phenyl-2-pyrimidinyl)sulfanyl]acetate
CID 1483987
Ethyl 2-[(5-phenyl-2-pyrimidinyl)sulfanyl]propanoate
CID 3606210
Methyl 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetate
CID 16025411
Methyl 2-((4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)acetate
CID 801750
(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetic acid ethyl ester
CID 801751

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate (CID 6424782) is ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1nccc(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate?
The InChIKey is HPRJEDOOOHRZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-2-21-13(18)9-22(19,20)14-16-8-7-12(17-14)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate?
ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate has a molecular weight of 324.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate is sourced from PubChem (CID 6424782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).