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

C22H17ClN2O3S — CID 1486739

IUPAC2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole
SMILESCc1ccc(CS(=O)(=O)c2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-15-6-8-16(9-7-15)14-29(26,27)20-5-3-2-4-19(20)22-25-24-21(28-22)17-10-12-18(23)13-11-17/h2-13H,14H2,1H3
InChIKeyIMBUHFIEMQTQCO-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.34
Rot. Bonds5

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

2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole (PubChem CID 1486739) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole
PubChem CID1486739
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole
SMILESCc1ccc(CS(=O)(=O)c2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-15-6-8-16(9-7-15)14-29(26,27)20-5-3-2-4-19(20)22-25-24-21(28-22)17-10-12-18(23)13-11-17/h2-13H,14H2,1H3
InChIKeyIMBUHFIEMQTQCO-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-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole (CID 1486739) is 2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole is Cc1ccc(CS(=O)(=O)c2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is IMBUHFIEMQTQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-15-6-8-16(9-7-15)14-29(26,27)20-5-3-2-4-19(20)22-25-24-21(28-22)17-10-12-18(23)13-11-17/h2-13H,14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-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-(4-chlorophenyl)-5-[2-[(4-methylphenyl)methylsulfonyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 1486739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).