(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate

C18H16N2O5S — CID 8857809

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C18H16N2O5S/c1-2-26(22,23)15-11-7-6-10-14(15)18(21)24-12-16-19-17(20-25-16)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeySMWSZUANFCZFGS-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.89
Rot. Bonds6

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate (PubChem CID 8857809) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
PubChem CID8857809
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C18H16N2O5S/c1-2-26(22,23)15-11-7-6-10-14(15)18(21)24-12-16-19-17(20-25-16)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeySMWSZUANFCZFGS-UHFFFAOYSA-N
XLogP2.89
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
CID 18171214
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765691
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate
CID 55385521
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100127
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate
CID 16611330
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009995
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl furan-3-carboxylate
CID 26985153

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate (CID 8857809) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCc1nc(-c2ccccc2)no1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate?
The InChIKey is SMWSZUANFCZFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-2-26(22,23)15-11-7-6-10-14(15)18(21)24-12-16-19-17(20-25-16)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate has a molecular weight of 372.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8857809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).