3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole

C16H14N2O4S — CID 3816067

IUPAC3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(CS(=O)(=O)c3ccccc3)no2)c1
InChIInChI=1S/C16H14N2O4S/c1-21-13-7-5-6-12(10-13)16-17-15(18-22-16)11-23(19,20)14-8-3-2-4-9-14/h2-10H,11H2,1H3
InChIKeyAYNUMQDLXZSVHG-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.72
Rot. Bonds5

About 3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole

3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 3816067) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID3816067
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(CS(=O)(=O)c3ccccc3)no2)c1
InChIInChI=1S/C16H14N2O4S/c1-21-13-7-5-6-12(10-13)16-17-15(18-22-16)11-23(19,20)14-8-3-2-4-9-14/h2-10H,11H2,1H3
InChIKeyAYNUMQDLXZSVHG-UHFFFAOYSA-N
XLogP2.72
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole (CID 3816067) is 3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2nc(CS(=O)(=O)c3ccccc3)no2)c1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is AYNUMQDLXZSVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-21-13-7-5-6-12(10-13)16-17-15(18-22-16)11-23(19,20)14-8-3-2-4-9-14/h2-10H,11H2,1H3.
What are the key properties of 3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 330.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3816067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).