2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole

C17H14N2O3S — CID 46180408

IUPAC2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1nnc(/C=C/c2ccccc2)o1)c1ccccc1
InChIInChI=1S/C17H14N2O3S/c20-23(21,15-9-5-2-6-10-15)13-17-19-18-16(22-17)12-11-14-7-3-1-4-8-14/h1-12H,13H2/b12-11+
InChIKeyYJAOLKQKTPMDDG-VAWYXSNFSA-N
MW326.38 g/mol
LogP3.21
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole

2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole (PubChem CID 46180408) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
PubChem CID46180408
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1nnc(/C=C/c2ccccc2)o1)c1ccccc1
InChIInChI=1S/C17H14N2O3S/c20-23(21,15-9-5-2-6-10-15)13-17-19-18-16(22-17)12-11-14-7-3-1-4-8-14/h1-12H,13H2/b12-11+
InChIKeyYJAOLKQKTPMDDG-VAWYXSNFSA-N
XLogP3.21
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole (CID 46180408) is 2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole is O=S(=O)(Cc1nnc(/C=C/c2ccccc2)o1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
The InChIKey is YJAOLKQKTPMDDG-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-23(21,15-9-5-2-6-10-15)13-17-19-18-16(22-17)12-11-14-7-3-1-4-8-14/h1-12H,13H2/b12-11+.
What are the key properties of 2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole has a molecular weight of 326.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46180408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).