[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate

C21H20F3N3O5S — CID 29419408

IUPAC[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C21H20F3N3O5S/c1-20(2,3)27-33(29,30)16-9-7-13(8-10-16)19(28)31-12-17-25-18(26-32-17)14-5-4-6-15(11-14)21(22,23)24/h4-11,27H,12H2,1-3H3
InChIKeyMDYMFGDTKJCDGI-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.19
Rot. Bonds6

About [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate (PubChem CID 29419408) has the molecular formula C21H20F3N3O5S and a molecular weight of 483.47 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate
PubChem CID29419408
Molecular FormulaC21H20F3N3O5S
Molecular Weight483.47 g/mol
Exact Mass483.11
IUPAC Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C21H20F3N3O5S/c1-20(2,3)27-33(29,30)16-9-7-13(8-10-16)19(28)31-12-17-25-18(26-32-17)14-5-4-6-15(11-14)21(22,23)24/h4-11,27H,12H2,1-3H3
InChIKeyMDYMFGDTKJCDGI-UHFFFAOYSA-N
XLogP4.19
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29494232
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46690067
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 18271851
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18138138
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324613
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46508077
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
CID 46856576
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrothiophene-2-carboxylate
CID 55498856
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate
CID 46856565
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(trifluoromethyl)benzoate
CID 46519572
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55995494
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 155949066

Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate?
The IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate (CID 29419408) is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate.
What is the SMILES notation for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate?
The canonical SMILES for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1.
What is the InChIKey of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate?
The InChIKey is MDYMFGDTKJCDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5S/c1-20(2,3)27-33(29,30)16-9-7-13(8-10-16)19(28)31-12-17-25-18(26-32-17)14-5-4-6-15(11-14)21(22,23)24/h4-11,27H,12H2,1-3H3.
What are the key properties of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate?
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate has a molecular weight of 483.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate is sourced from PubChem (CID 29419408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).