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

C12H14N2O5S — CID 56957991

IUPAC2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole
SMILESCCS(=O)(=O)c1nnc(-c2ccc(OC)c(OC)c2)o1
InChIInChI=1S/C12H14N2O5S/c1-4-20(15,16)12-14-13-11(19-12)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3
InChIKeyRJOBWIQNMYYXKH-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.55
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole (PubChem CID 56957991) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole
PubChem CID56957991
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole
SMILESCCS(=O)(=O)c1nnc(-c2ccc(OC)c(OC)c2)o1
InChIInChI=1S/C12H14N2O5S/c1-4-20(15,16)12-14-13-11(19-12)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3
InChIKeyRJOBWIQNMYYXKH-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 5010101
2-(3,4-dimethoxyphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771479
methyl 2-[[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5225305
2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53098024
1-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62857445
2,5-bis(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazole
CID 95909464
4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39400194
2-(3-bromo-4-methoxyphenyl)-5-(3,4-diethoxyphenyl)-1,3,4-oxadiazole
CID 166198597
5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
CID 53098152
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324486
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931
2-(4-butoxy-3-methoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 16769325

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole (CID 56957991) is 2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole is CCS(=O)(=O)c1nnc(-c2ccc(OC)c(OC)c2)o1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole?
The InChIKey is RJOBWIQNMYYXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-4-20(15,16)12-14-13-11(19-12)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole has a molecular weight of 298.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole is sourced from PubChem (CID 56957991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).