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

C18H18N2O5S — CID 30849079

IUPAC3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CS(=O)(=O)c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C18H18N2O5S/c1-12-4-7-14(8-5-12)26(21,22)11-17-19-18(20-25-17)13-6-9-15(23-2)16(10-13)24-3/h4-10H,11H2,1-3H3
InChIKeyJTAAGSPJBGRHPE-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.04
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole (PubChem CID 30849079) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
PubChem CID30849079
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CS(=O)(=O)c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C18H18N2O5S/c1-12-4-7-14(8-5-12)26(21,22)11-17-19-18(20-25-17)13-6-9-15(23-2)16(10-13)24-3/h4-10H,11H2,1-3H3
InChIKeyJTAAGSPJBGRHPE-UHFFFAOYSA-N
XLogP3.04
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole (CID 30849079) is 3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(CS(=O)(=O)c3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The InChIKey is JTAAGSPJBGRHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-12-4-7-14(8-5-12)26(21,22)11-17-19-18(20-25-17)13-6-9-15(23-2)16(10-13)24-3/h4-10H,11H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole has a molecular weight of 374.42 g/mol, XLogP of 3.04, 6 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-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 30849079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).