4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C13H10ClFN4O6S — CID 139461510

IUPAC4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCS(=O)(=O)CCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN4O6S/c1-26(21,22)5-4-23-12-10(16-25-18-12)11-17-24-13(20)19(11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyARAOEZFRFLMDOG-UHFFFAOYSA-N
MW404.76 g/mol
LogP1.09
Rot. Bonds6

About 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 139461510) has the molecular formula C13H10ClFN4O6S and a molecular weight of 404.76 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID139461510
Molecular FormulaC13H10ClFN4O6S
Molecular Weight404.76 g/mol
Exact Mass404.00
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCS(=O)(=O)CCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN4O6S/c1-26(21,22)5-4-23-12-10(16-25-18-12)11-17-24-13(20)19(11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyARAOEZFRFLMDOG-UHFFFAOYSA-N
XLogP1.09
TPSA130.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.76
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 139461510) is 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is CS(=O)(=O)CCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is ARAOEZFRFLMDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O6S/c1-26(21,22)5-4-23-12-10(16-25-18-12)11-17-24-13(20)19(11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 404.76 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 139461510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).