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

C16H14N2O3S — CID 22432641

IUPAC2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C16H14N2O3S/c1-12-7-5-6-10-14(12)16-18-17-15(21-16)11-22(19,20)13-8-3-2-4-9-13/h2-10H,11H2,1H3
InChIKeyWFYXVOYPVCQWNB-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.02
Rot. Bonds4

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

2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole (PubChem CID 22432641) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole
PubChem CID22432641
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C16H14N2O3S/c1-12-7-5-6-10-14(12)16-18-17-15(21-16)11-22(19,20)13-8-3-2-4-9-13/h2-10H,11H2,1H3
InChIKeyWFYXVOYPVCQWNB-UHFFFAOYSA-N
XLogP3.02
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole (CID 22432641) is 2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole is Cc1ccccc1-c1nnc(CS(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is WFYXVOYPVCQWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-12-7-5-6-10-14(12)16-18-17-15(21-16)11-22(19,20)13-8-3-2-4-9-13/h2-10H,11H2,1H3.
What are the key properties of 2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole?
2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 314.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 22432641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).