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3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole

C24H24N2O5S — CID 53077132

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(-c3ccc(CS(=O)(=O)c4cc(C)c(C)cc4C)o3)n2)cc1
InChIInChI=1S/C24H24N2O5S/c1-5-29-19-8-6-18(7-9-19)23-25-24(31-26-23)21-11-10-20(30-21)14-32(27,28)22-13-16(3)15(2)12-17(22)4/h6-13H,5,14H2,1-4H3
InChIKeyCSNUAVUMTXHZIE-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.29
Rot. Bonds7

About 3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole

3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (PubChem CID 53077132) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
PubChem CID53077132
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(-c3ccc(CS(=O)(=O)c4cc(C)c(C)cc4C)o3)n2)cc1
InChIInChI=1S/C24H24N2O5S/c1-5-29-19-8-6-18(7-9-19)23-25-24(31-26-23)21-11-10-20(30-21)14-32(27,28)22-13-16(3)15(2)12-17(22)4/h6-13H,5,14H2,1-4H3
InChIKeyCSNUAVUMTXHZIE-UHFFFAOYSA-N
XLogP5.29
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (CID 53077132) is 3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is CCOc1ccc(-c2noc(-c3ccc(CS(=O)(=O)c4cc(C)c(C)cc4C)o3)n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The InChIKey is CSNUAVUMTXHZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-5-29-19-8-6-18(7-9-19)23-25-24(31-26-23)21-11-10-20(30-21)14-32(27,28)22-13-16(3)15(2)12-17(22)4/h6-13H,5,14H2,1-4H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole has a molecular weight of 452.53 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53077132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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