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

C17H13ClN2O3S — CID 46180409

IUPAC2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1nnc(/C=C/c2ccc(Cl)cc2)o1)c1ccccc1
InChIInChI=1S/C17H13ClN2O3S/c18-14-9-6-13(7-10-14)8-11-16-19-20-17(23-16)12-24(21,22)15-4-2-1-3-5-15/h1-11H,12H2/b11-8+
InChIKeyZKKUIXKYPFWQBY-DHZHZOJOSA-N
MW360.82 g/mol
LogP3.87
Rot. Bonds5

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

2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole (PubChem CID 46180409) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole
PubChem CID46180409
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1nnc(/C=C/c2ccc(Cl)cc2)o1)c1ccccc1
InChIInChI=1S/C17H13ClN2O3S/c18-14-9-6-13(7-10-14)8-11-16-19-20-17(23-16)12-24(21,22)15-4-2-1-3-5-15/h1-11H,12H2/b11-8+
InChIKeyZKKUIXKYPFWQBY-DHZHZOJOSA-N
XLogP3.87
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.87
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-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole (CID 46180409) is 2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole is O=S(=O)(Cc1nnc(/C=C/c2ccc(Cl)cc2)o1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is ZKKUIXKYPFWQBY-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c18-14-9-6-13(7-10-14)8-11-16-19-20-17(23-16)12-24(21,22)15-4-2-1-3-5-15/h1-11H,12H2/b11-8+.
What are the key properties of 2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole?
2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 360.82 g/mol, XLogP of 3.87, 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-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46180409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).