5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

C17H16F6N2O4S — CID 118434380

IUPAC5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2nc(C(F)(F)F)no2)C1
InChIInChI=1S/C17H16F6N2O4S/c1-2-15(30(26,27)11-5-3-4-10(8-11)16(18,19)20)6-7-28-12(9-15)13-24-14(25-29-13)17(21,22)23/h3-5,8,12H,2,6-7,9H2,1H3
InChIKeyKVMRJEBMZPHSTD-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.58
Rot. Bonds4

About 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 118434380) has the molecular formula C17H16F6N2O4S and a molecular weight of 458.38 g/mol. Its IUPAC name is 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID118434380
Molecular FormulaC17H16F6N2O4S
Molecular Weight458.38 g/mol
Exact Mass458.07
IUPAC Name5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2nc(C(F)(F)F)no2)C1
InChIInChI=1S/C17H16F6N2O4S/c1-2-15(30(26,27)11-5-3-4-10(8-11)16(18,19)20)6-7-28-12(9-15)13-24-14(25-29-13)17(21,22)23/h3-5,8,12H,2,6-7,9H2,1H3
InChIKeyKVMRJEBMZPHSTD-UHFFFAOYSA-N
XLogP4.58
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole
CID 118434450
3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine
CID 161034029
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
CID 118434249
2-cyclopropyl-5-[4-ethyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-1,3,4-oxadiazole
CID 118445043
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304
[2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 175304563
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
CID 118434254
2-(4-chlorophenyl)-4-methoxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 174833807
3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118456547
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 118434380) is 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2nc(C(F)(F)F)no2)C1.
What is the InChIKey of 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is KVMRJEBMZPHSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2O4S/c1-2-15(30(26,27)11-5-3-4-10(8-11)16(18,19)20)6-7-28-12(9-15)13-24-14(25-29-13)17(21,22)23/h3-5,8,12H,2,6-7,9H2,1H3.
What are the key properties of 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 458.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118434380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).