3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole

C18H15F2N3O3S — CID 121093274

IUPAC3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1c(F)cccc1F)N1CC(c2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C18H15F2N3O3S/c19-14-7-4-8-15(20)17(14)27(24,25)23-10-13(11-23)18-21-16(22-26-18)9-12-5-2-1-3-6-12/h1-8,13H,9-11H2
InChIKeyFETQFXHVJCCWBS-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.73
Rot. Bonds5

About 3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole

3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole (PubChem CID 121093274) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
PubChem CID121093274
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Name3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1c(F)cccc1F)N1CC(c2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C18H15F2N3O3S/c19-14-7-4-8-15(20)17(14)27(24,25)23-10-13(11-23)18-21-16(22-26-18)9-12-5-2-1-3-6-12/h1-8,13H,9-11H2
InChIKeyFETQFXHVJCCWBS-UHFFFAOYSA-N
XLogP2.73
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121093257
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-fluorophenyl)methanone
CID 121092950
5-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 155942953
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 121093018
3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 100829650
4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)azetidine-1-carboxamide
CID 121093224
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121092973
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(4-chlorophenyl)azetidine-1-carboxamide
CID 121093199
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(1-phenylethyl)pyrrolidin-2-one
CID 22110781
3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
CID 71783714
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 121092985

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole (CID 121093274) is 3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole is O=S(=O)(c1c(F)cccc1F)N1CC(c2nc(Cc3ccccc3)no2)C1.
What is the InChIKey of 3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is FETQFXHVJCCWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c19-14-7-4-8-15(20)17(14)27(24,25)23-10-13(11-23)18-21-16(22-26-18)9-12-5-2-1-3-6-12/h1-8,13H,9-11H2.
What are the key properties of 3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 391.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 121093274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).