3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole

C16H12F2N2O3S — CID 50843837

IUPAC3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(CCc1noc(-c2cc(F)cc(F)c2)n1)c1ccccc1
InChIInChI=1S/C16H12F2N2O3S/c17-12-8-11(9-13(18)10-12)16-19-15(20-23-16)6-7-24(21,22)14-4-2-1-3-5-14/h1-5,8-10H,6-7H2
InChIKeyCNZGIBSNXLYBLA-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.03
Rot. Bonds5

About 3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole

3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole (PubChem CID 50843837) has the molecular formula C16H12F2N2O3S and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole
PubChem CID50843837
Molecular FormulaC16H12F2N2O3S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC Name3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(CCc1noc(-c2cc(F)cc(F)c2)n1)c1ccccc1
InChIInChI=1S/C16H12F2N2O3S/c17-12-8-11(9-13(18)10-12)16-19-15(20-23-16)6-7-24(21,22)14-4-2-1-3-5-14/h1-5,8-10H,6-7H2
InChIKeyCNZGIBSNXLYBLA-UHFFFAOYSA-N
XLogP3.03
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole (CID 50843837) is 3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole is O=S(=O)(CCc1noc(-c2cc(F)cc(F)c2)n1)c1ccccc1.
What is the InChIKey of 3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole?
The InChIKey is CNZGIBSNXLYBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3S/c17-12-8-11(9-13(18)10-12)16-19-15(20-23-16)6-7-24(21,22)14-4-2-1-3-5-14/h1-5,8-10H,6-7H2.
What are the key properties of 3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole?
3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole has a molecular weight of 350.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50843837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).