5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C19H15ClF3N3O3S — CID 121095960

IUPAC5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C19H15ClF3N3O3S/c1-11-5-6-15(20)8-16(11)30(27,28)26-9-13(10-26)18-24-17(25-29-18)12-3-2-4-14(7-12)19(21,22)23/h2-8,13H,9-10H2,1H3
InChIKeyFZMAFCLNBAYICJ-UHFFFAOYSA-N
MW457.86 g/mol
LogP4.51
Rot. Bonds4

About 5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 121095960) has the molecular formula C19H15ClF3N3O3S and a molecular weight of 457.86 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID121095960
Molecular FormulaC19H15ClF3N3O3S
Molecular Weight457.86 g/mol
Exact Mass457.05
IUPAC Name5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C19H15ClF3N3O3S/c1-11-5-6-15(20)8-16(11)30(27,28)26-9-13(10-26)18-24-17(25-29-18)12-3-2-4-14(7-12)19(21,22)23/h2-8,13H,9-10H2,1H3
InChIKeyFZMAFCLNBAYICJ-UHFFFAOYSA-N
XLogP4.51
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
5-[1-(2-ethoxyphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 121095965
5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 92726377
(3-chlorophenyl)-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121095643
5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 121095977
1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095594
5-[1-(benzenesulfonyl)azetidin-3-yl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 121095496
5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 71784157
3-(3-methylphenyl)-5-[1-(4-methylphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 71451181
2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide
CID 71784129
methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate
CID 121095551
1-(4-propan-2-ylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16875651

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 121095960) is 5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1ccc(Cl)cc1S(=O)(=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1.
What is the InChIKey of 5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is FZMAFCLNBAYICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3S/c1-11-5-6-15(20)8-16(11)30(27,28)26-9-13(10-26)18-24-17(25-29-18)12-3-2-4-14(7-12)19(21,22)23/h2-8,13H,9-10H2,1H3.
What are the key properties of 5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 457.86 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 121095960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).