[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate

C17H13FN2O5S — CID 18171214

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H13FN2O5S/c1-26(22,23)14-5-3-2-4-13(14)17(21)24-10-15-19-16(20-25-15)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3
InChIKeyCNZINJWTGDXDJN-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.64
Rot. Bonds5

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate (PubChem CID 18171214) has the molecular formula C17H13FN2O5S and a molecular weight of 376.37 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
PubChem CID18171214
Molecular FormulaC17H13FN2O5S
Molecular Weight376.37 g/mol
Exact Mass376.05
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H13FN2O5S/c1-26(22,23)14-5-3-2-4-13(14)17(21)24-10-15-19-16(20-25-15)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3
InChIKeyCNZINJWTGDXDJN-UHFFFAOYSA-N
XLogP2.64
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 36757641
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(4-fluorophenyl)methoxy]benzoate
CID 29362114
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30028981
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 8837591
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 26061618

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate (CID 18171214) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate is CS(=O)(=O)c1ccccc1C(=O)OCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate?
The InChIKey is CNZINJWTGDXDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O5S/c1-26(22,23)14-5-3-2-4-13(14)17(21)24-10-15-19-16(20-25-15)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate has a molecular weight of 376.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate is sourced from PubChem (CID 18171214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).