(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate

C18H16N2O5S — CID 60518876

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate
SMILESCc1noc(COC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C18H16N2O5S/c1-13-19-17(25-20-13)11-24-18(21)15-7-5-6-14(10-15)12-26(22,23)16-8-3-2-4-9-16/h2-10H,11-12H2,1H3
InChIKeyANNCADSEKXPSBL-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.71
Rot. Bonds6

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate (PubChem CID 60518876) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate
PubChem CID60518876
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate
SMILESCc1noc(COC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C18H16N2O5S/c1-13-19-17(25-20-13)11-24-18(21)15-7-5-6-14(10-15)12-26(22,23)16-8-3-2-4-9-16/h2-10H,11-12H2,1H3
InChIKeyANNCADSEKXPSBL-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate
CID 60562778
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 42887002
(5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate
CID 60518908
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate
CID 60518657
(2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate
CID 1262511
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate
CID 16595617
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55539936
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 18147223
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 18147558
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-phenylpyrazole-4-carboxylate
CID 18166388
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-benzamido-3-phenylpropanoate
CID 31048252
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55392134

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate (CID 60518876) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate is Cc1noc(COC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate?
The InChIKey is ANNCADSEKXPSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-13-19-17(25-20-13)11-24-18(21)15-7-5-6-14(10-15)12-26(22,23)16-8-3-2-4-9-16/h2-10H,11-12H2,1H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate has a molecular weight of 372.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate is sourced from PubChem (CID 60518876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).