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

C21H15F3N2O4S — CID 27375368

IUPAC5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)o2)cc1
InChIInChI=1S/C21H15F3N2O4S/c1-13-2-9-17(10-3-13)31(27,28)12-16-8-11-18(29-16)20-25-19(26-30-20)14-4-6-15(7-5-14)21(22,23)24/h2-11H,12H2,1H3
InChIKeyCJWHLGJSZYFEQN-UHFFFAOYSA-N
MW448.42 g/mol
LogP5.30
Rot. Bonds5

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

5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 27375368) has the molecular formula C21H15F3N2O4S and a molecular weight of 448.42 g/mol. Its IUPAC name is 5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID27375368
Molecular FormulaC21H15F3N2O4S
Molecular Weight448.42 g/mol
Exact Mass448.07
IUPAC Name5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)o2)cc1
InChIInChI=1S/C21H15F3N2O4S/c1-13-2-9-17(10-3-13)31(27,28)12-16-8-11-18(29-16)20-25-19(26-30-20)14-4-6-15(7-5-14)21(22,23)24/h2-11H,12H2,1H3
InChIKeyCJWHLGJSZYFEQN-UHFFFAOYSA-N
XLogP5.30
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 27375368) is 5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)o2)cc1.
What is the InChIKey of 5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is CJWHLGJSZYFEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4S/c1-13-2-9-17(10-3-13)31(27,28)12-16-8-11-18(29-16)20-25-19(26-30-20)14-4-6-15(7-5-14)21(22,23)24/h2-11H,12H2,1H3.
What are the key properties of 5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 448.42 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 27375368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).