3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole

C18H17FN2O3S — CID 70451940

IUPAC3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole
SMILESCCS(=O)(=O)c1noc(C(C)c2ccc(-c3ccccc3)c(F)c2)n1
InChIInChI=1S/C18H17FN2O3S/c1-3-25(22,23)18-20-17(24-21-18)12(2)14-9-10-15(16(19)11-14)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyBDACTYOFAJKRBT-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.82
Rot. Bonds5

About 3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole

3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole (PubChem CID 70451940) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole
PubChem CID70451940
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole
SMILESCCS(=O)(=O)c1noc(C(C)c2ccc(-c3ccccc3)c(F)c2)n1
InChIInChI=1S/C18H17FN2O3S/c1-3-25(22,23)18-20-17(24-21-18)12(2)14-9-10-15(16(19)11-14)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyBDACTYOFAJKRBT-UHFFFAOYSA-N
XLogP3.82
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(3-Fluoro-4-phenylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 13690944
3-(2-Acetylthioethyl)-5-(3-fluoro-4-phenyl-alpha-methylbenzyl)-1,2,4-oxadiazole
CID 13690972
5-(3-Fluoro-4-phenyl-alpha-methylbenzyl)-3-methylthiomethyl-1,2,4-oxadiazole
CID 13690975
5-(3-Fluoro-4-phenyl-alpha-methylbenzyl)-3-methylsulfinylmethyl-1,2,4-oxadiazole
CID 13690976
2-[5-[1-(3-Fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]ethyl-iodo-dimethyl-lambda4-sulfane
CID 13690992
3-Amino-5-(1-(2-fluoro-4-biphenylyl)ethyl)-1,2,4-oxadiazole
CID 15676092
2-[[5-[1-(3-Fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 20230248
2-[5-[1-(3-Fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]ethanethiol
CID 20230249
5-(3-Fluoro-4-phenyl-alpha-methylbenzyl)-3-(2-methylthioethyl)-1,2,4-oxadiazole
CID 20230254
2-[[5-[1-(3-Fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
CID 20230272
S-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]methyl] ethanethioate
CID 20230275
2-[[5-[1-(3-Fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethyl acetate
CID 20230284

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole (CID 70451940) is 3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole is CCS(=O)(=O)c1noc(C(C)c2ccc(-c3ccccc3)c(F)c2)n1.
What is the InChIKey of 3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is BDACTYOFAJKRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-3-25(22,23)18-20-17(24-21-18)12(2)14-9-10-15(16(19)11-14)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole?
3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 360.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 70451940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).