3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole

C14H18N2O5S — CID 167879420

IUPAC3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole
SMILESCCOc1ccc(OCCS(=O)(=O)Cc2nonc2C)cc1
InChIInChI=1S/C14H18N2O5S/c1-3-19-12-4-6-13(7-5-12)20-8-9-22(17,18)10-14-11(2)15-21-16-14/h4-7H,3,8-10H2,1-2H3
InChIKeyWNMAQRAEVGROTQ-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.77
Rot. Bonds8

About 3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole

3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole (PubChem CID 167879420) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole
PubChem CID167879420
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole
SMILESCCOc1ccc(OCCS(=O)(=O)Cc2nonc2C)cc1
InChIInChI=1S/C14H18N2O5S/c1-3-19-12-4-6-13(7-5-12)20-8-9-22(17,18)10-14-11(2)15-21-16-14/h4-7H,3,8-10H2,1-2H3
InChIKeyWNMAQRAEVGROTQ-UHFFFAOYSA-N
XLogP1.77
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole?
The IUPAC name of 3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole (CID 167879420) is 3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole?
The canonical SMILES for 3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole is CCOc1ccc(OCCS(=O)(=O)Cc2nonc2C)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole?
The InChIKey is WNMAQRAEVGROTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-3-19-12-4-6-13(7-5-12)20-8-9-22(17,18)10-14-11(2)15-21-16-14/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole?
3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole has a molecular weight of 326.37 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole is sourced from PubChem (CID 167879420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).