3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole

C19H17ClFN3O3S — CID 53130626

IUPAC3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCC(c2noc(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H17ClFN3O3S/c20-16-12-15(6-7-17(16)21)28(25,26)24-10-8-13(9-11-24)18-22-19(27-23-18)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyOLVZMVHZXQXPAR-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.10
Rot. Bonds4

About 3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole

3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 53130626) has the molecular formula C19H17ClFN3O3S and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole
PubChem CID53130626
Molecular FormulaC19H17ClFN3O3S
Molecular Weight421.88 g/mol
Exact Mass421.07
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCC(c2noc(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H17ClFN3O3S/c20-16-12-15(6-7-17(16)21)28(25,26)24-10-8-13(9-11-24)18-22-19(27-23-18)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyOLVZMVHZXQXPAR-UHFFFAOYSA-N
XLogP4.10
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole (CID 53130626) is 3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC(c2noc(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is OLVZMVHZXQXPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O3S/c20-16-12-15(6-7-17(16)21)28(25,26)24-10-8-13(9-11-24)18-22-19(27-23-18)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2.
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole?
3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 421.88 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 53130626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).