2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C22H17ClN2O3S — CID 1486734

IUPAC2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3ccccc3S(=O)(=O)Cc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-15-6-10-17(11-7-15)21-24-25-22(28-21)19-4-2-3-5-20(19)29(26,27)14-16-8-12-18(23)13-9-16/h2-13H,14H2,1H3
InChIKeyFEPVLLXEAWPRGQ-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.34
Rot. Bonds5

About 2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 1486734) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID1486734
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3ccccc3S(=O)(=O)Cc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-15-6-10-17(11-7-15)21-24-25-22(28-21)19-4-2-3-5-20(19)29(26,27)14-16-8-12-18(23)13-9-16/h2-13H,14H2,1H3
InChIKeyFEPVLLXEAWPRGQ-UHFFFAOYSA-N
XLogP5.34
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 1486734) is 2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(-c3ccccc3S(=O)(=O)Cc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is FEPVLLXEAWPRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-15-6-10-17(11-7-15)21-24-25-22(28-21)19-4-2-3-5-20(19)29(26,27)14-16-8-12-18(23)13-9-16/h2-13H,14H2,1H3.
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 424.91 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 1486734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).