3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole

C23H20N2O5S — CID 140927874

IUPAC3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(-c2noc(-c3ccccc3S(=O)(=O)c3ccc(C)cc3)n2)c1
InChIInChI=1S/C23H20N2O5S/c1-15-8-11-17(12-9-15)31(26,27)21-7-5-4-6-18(21)23-24-22(25-30-23)19-14-16(28-2)10-13-20(19)29-3/h4-14H,1-3H3
InChIKeyOIBODIYAPHHTHT-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.56
Rot. Bonds6

About 3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole

3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole (PubChem CID 140927874) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole
PubChem CID140927874
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(-c2noc(-c3ccccc3S(=O)(=O)c3ccc(C)cc3)n2)c1
InChIInChI=1S/C23H20N2O5S/c1-15-8-11-17(12-9-15)31(26,27)21-7-5-4-6-18(21)23-24-22(25-30-23)19-14-16(28-2)10-13-20(19)29-3/h4-14H,1-3H3
InChIKeyOIBODIYAPHHTHT-UHFFFAOYSA-N
XLogP4.56
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline
CID 140927841
1,4-dimethoxy-2-(4-methoxyphenyl)sulfonylbenzene
CID 132609518
3-[2-methoxy-6-(4-methoxyphenyl)-3-pyridinyl]-5-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 664819
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411790
N-(2,5-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839280
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 50841866
1-methoxy-4-methyl-2-(4-methylphenyl)sulfonylbenzene
CID 145226676
5-(4-methoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 5152913
2,4-dimethoxy-1-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 90324050
5-(2,5-dimethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
CID 11232865
5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30849548
2-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 28806166

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole (CID 140927874) is 3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole is COc1ccc(OC)c(-c2noc(-c3ccccc3S(=O)(=O)c3ccc(C)cc3)n2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole?
The InChIKey is OIBODIYAPHHTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-15-8-11-17(12-9-15)31(26,27)21-7-5-4-6-18(21)23-24-22(25-30-23)19-14-16(28-2)10-13-20(19)29-3/h4-14H,1-3H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole?
3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole has a molecular weight of 436.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 140927874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).