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

C16H13FN2O3S — CID 50843986

IUPAC3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(CCc1noc(-c2cccc(F)c2)n1)c1ccccc1
InChIInChI=1S/C16H13FN2O3S/c17-13-6-4-5-12(11-13)16-18-15(19-22-16)9-10-23(20,21)14-7-2-1-3-8-14/h1-8,11H,9-10H2
InChIKeyMYJGEBLJTWDIKZ-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.89
Rot. Bonds5

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

3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 50843986) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
PubChem CID50843986
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(CCc1noc(-c2cccc(F)c2)n1)c1ccccc1
InChIInChI=1S/C16H13FN2O3S/c17-13-6-4-5-12(11-13)16-18-15(19-22-16)9-10-23(20,21)14-7-2-1-3-8-14/h1-8,11H,9-10H2
InChIKeyMYJGEBLJTWDIKZ-UHFFFAOYSA-N
XLogP2.89
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.89
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-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole (CID 50843986) is 3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole is O=S(=O)(CCc1noc(-c2cccc(F)c2)n1)c1ccccc1.
What is the InChIKey of 3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is MYJGEBLJTWDIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c17-13-6-4-5-12(11-13)16-18-15(19-22-16)9-10-23(20,21)14-7-2-1-3-8-14/h1-8,11H,9-10H2.
What are the key properties of 3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole?
3-[2-(benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 332.36 g/mol, XLogP of 2.89, 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-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50843986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).