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

C17H13F3N2O3S — CID 46377121

IUPAC5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)Cc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-11-5-7-14(8-6-11)26(23,24)10-15-21-16(22-25-15)12-3-2-4-13(9-12)17(18,19)20/h2-9H,10H2,1H3
InChIKeyMUXITTWEIPNFTA-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.04
Rot. Bonds4

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

5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 46377121) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID46377121
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)Cc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-11-5-7-14(8-6-11)26(23,24)10-15-21-16(22-25-15)12-3-2-4-13(9-12)17(18,19)20/h2-9H,10H2,1H3
InChIKeyMUXITTWEIPNFTA-UHFFFAOYSA-N
XLogP4.04
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 46377121) is 5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)Cc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is MUXITTWEIPNFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-11-5-7-14(8-6-11)26(23,24)10-15-21-16(22-25-15)12-3-2-4-13(9-12)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of 5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 382.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46377121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).