3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole

C12H14N2O5S — CID 47206961

IUPAC3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CS(C)(=O)=O)n2)cc1OC
InChIInChI=1S/C12H14N2O5S/c1-17-9-5-4-8(6-10(9)18-2)12-13-11(19-14-12)7-20(3,15)16/h4-6H,7H2,1-3H3
InChIKeyYNVYNZBIHHDOFX-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.30
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole

3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole (PubChem CID 47206961) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
PubChem CID47206961
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CS(C)(=O)=O)n2)cc1OC
InChIInChI=1S/C12H14N2O5S/c1-17-9-5-4-8(6-10(9)18-2)12-13-11(19-14-12)7-20(3,15)16/h4-6H,7H2,1-3H3
InChIKeyYNVYNZBIHHDOFX-UHFFFAOYSA-N
XLogP1.30
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 50819724
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 23608395
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
N-cyclopentyl-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]acetamide
CID 55596158
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30849548
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63345956
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
CID 55596611
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 78912899

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole (CID 47206961) is 3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(CS(C)(=O)=O)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole?
The InChIKey is YNVYNZBIHHDOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-17-9-5-4-8(6-10(9)18-2)12-13-11(19-14-12)7-20(3,15)16/h4-6H,7H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole has a molecular weight of 298.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 47206961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).