3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C16H10ClF3N2O3S — CID 2743806

IUPAC3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1noc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF3N2O3S/c17-12-5-7-13(8-6-12)26(23,24)9-14-21-15(25-22-14)10-1-3-11(4-2-10)16(18,19)20/h1-8H,9H2
InChIKeyZLKCZCGYKKRPNX-UHFFFAOYSA-N
MW402.78 g/mol
LogP4.38
Rot. Bonds4

About 3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 2743806) has the molecular formula C16H10ClF3N2O3S and a molecular weight of 402.78 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID2743806
Molecular FormulaC16H10ClF3N2O3S
Molecular Weight402.78 g/mol
Exact Mass402.01
IUPAC Name3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1noc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF3N2O3S/c17-12-5-7-13(8-6-12)26(23,24)9-14-21-15(25-22-14)10-1-3-11(4-2-10)16(18,19)20/h1-8H,9H2
InChIKeyZLKCZCGYKKRPNX-UHFFFAOYSA-N
XLogP4.38
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.78
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Chlorophenyl)-5-[2-(methylsulfinyl)phenyl]-1,2,4-oxadiazole
CID 1484227
3-(4-Chlorophenyl)-5-[2-(methylsulfinyl)phenyl]-1,2,4-oxadiazole
CID 1484228
Methyl 2-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}phenyl sulfone
CID 1486785
3-[3,5-Bis(trifluoromethyl)phenyl]-5-[2-(methylsulfinyl)phenyl]-1,2,4-oxadiazole
CID 1486786
3-[3,5-Bis(trifluoromethyl)phenyl]-5-[2-(methylsulfonyl)phenyl]-1,2,4-oxadiazole
CID 1486787
3-(3-Chlorophenyl)-5-[2-(methylsulfonyl)phenyl]-1,2,4-oxadiazole
CID 1484229
1,2,4-Oxadiazole, 3-(4-fluorophenylsulfonylmethyl)-5-phenyl-
CID 570532
3-[(4-Chlorophenyl)sulfonylmethyl]-5-(3,5-dichlorophenyl)-1,2,4-oxadiazole
CID 2743807
3-(Tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 2742738
3-[2-(Benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole
CID 50843837
3-[2-(Benzenesulfonyl)ethyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 50843986
1-(3-Chloro-4-fluorobenzenesulfonyl)-4-(5-phenyl-1,2,4-oxadiazol-3-YL)piperidine
CID 53130626

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 2743806) is 3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is O=S(=O)(Cc1noc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is ZLKCZCGYKKRPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O3S/c17-12-5-7-13(8-6-12)26(23,24)9-14-21-15(25-22-14)10-1-3-11(4-2-10)16(18,19)20/h1-8H,9H2.
What are the key properties of 3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 402.78 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2743806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).