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

C16H10ClF3N2O3S — CID 30849573

IUPAC5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1nc(-c2cccc(C(F)(F)F)c2)no1)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF3N2O3S/c17-12-4-6-13(7-5-12)26(23,24)9-14-21-15(22-25-14)10-2-1-3-11(8-10)16(18,19)20/h1-8H,9H2
InChIKeyJGJGDGOQQYNAKD-UHFFFAOYSA-N
MW402.78 g/mol
LogP4.38
Rot. Bonds4

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

5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 30849573) has the molecular formula C16H10ClF3N2O3S and a molecular weight of 402.78 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID30849573
Molecular FormulaC16H10ClF3N2O3S
Molecular Weight402.78 g/mol
Exact Mass402.01
IUPAC Name5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1nc(-c2cccc(C(F)(F)F)c2)no1)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF3N2O3S/c17-12-4-6-13(7-5-12)26(23,24)9-14-21-15(22-25-14)10-2-1-3-11(8-10)16(18,19)20/h1-8H,9H2
InChIKeyJGJGDGOQQYNAKD-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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 30849573) is 5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is O=S(=O)(Cc1nc(-c2cccc(C(F)(F)F)c2)no1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is JGJGDGOQQYNAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O3S/c17-12-4-6-13(7-5-12)26(23,24)9-14-21-15(22-25-14)10-2-1-3-11(8-10)16(18,19)20/h1-8H,9H2.
What are the key properties of 5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(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 5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 30849573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).