5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C18H15ClFN3O4S — CID 121096938

IUPAC5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(C2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)n1
InChIInChI=1S/C18H15ClFN3O4S/c1-26-16-5-3-2-4-13(16)17-21-18(27-22-17)11-9-23(10-11)28(24,25)12-6-7-15(20)14(19)8-12/h2-8,11H,9-10H2,1H3
InChIKeyLVAXNKAQOXTFBU-UHFFFAOYSA-N
MW423.85 g/mol
LogP3.33
Rot. Bonds5

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

5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 121096938) has the molecular formula C18H15ClFN3O4S and a molecular weight of 423.85 g/mol. Its IUPAC name is 5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID121096938
Molecular FormulaC18H15ClFN3O4S
Molecular Weight423.85 g/mol
Exact Mass423.05
IUPAC Name5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(C2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)n1
InChIInChI=1S/C18H15ClFN3O4S/c1-26-16-5-3-2-4-13(16)17-21-18(27-22-17)11-9-23(10-11)28(24,25)12-6-7-15(20)14(19)8-12/h2-8,11H,9-10H2,1H3
InChIKeyLVAXNKAQOXTFBU-UHFFFAOYSA-N
XLogP3.33
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 2986760
3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 100829650
[1-(4-chlorophenyl)cyclopentyl]-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096640
3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride
CID 146052232
cyclopropyl-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096534
5-[1-(benzenesulfonyl)azetidin-3-yl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 121095496
[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 121096569
(3,4-dimethoxyphenyl)-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096564
[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-naphthalen-2-ylmethanone
CID 121096601
1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-phenylethanone
CID 121096625
methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate
CID 121095551
(4-methoxyphenyl)-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096558

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 121096938) is 5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(C2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)n1.
What is the InChIKey of 5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is LVAXNKAQOXTFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4S/c1-26-16-5-3-2-4-13(16)17-21-18(27-22-17)11-9-23(10-11)28(24,25)12-6-7-15(20)14(19)8-12/h2-8,11H,9-10H2,1H3.
What are the key properties of 5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 423.85 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 121096938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).