[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate

C21H22FN3O5S — CID 16512416

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccc(C)cc3)no2)c1
InChIInChI=1S/C21H22FN3O5S/c1-4-25(5-2)31(27,28)16-10-11-18(22)17(12-16)21(26)29-13-19-23-20(24-30-19)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyLBOIXLZLENKGCI-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.57
Rot. Bonds8

About [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 16512416) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID16512416
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccc(C)cc3)no2)c1
InChIInChI=1S/C21H22FN3O5S/c1-4-25(5-2)31(27,28)16-10-11-18(22)17(12-16)21(26)29-13-19-23-20(24-30-19)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyLBOIXLZLENKGCI-UHFFFAOYSA-N
XLogP3.57
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 30026975
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18286547
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624911
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55487977
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16580286
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 42982566
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528234
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16595713
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 30272893
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16610957
(4-methoxyphenyl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16578035
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528770

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 16512416) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccc(C)cc3)no2)c1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is LBOIXLZLENKGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-4-25(5-2)31(27,28)16-10-11-18(22)17(12-16)21(26)29-13-19-23-20(24-30-19)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 447.49 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 16512416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).