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

C16H13ClN2O3S — CID 30849562

IUPAC5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13ClN2O3S/c1-11-4-2-3-5-14(11)16-18-15(22-19-16)10-23(20,21)13-8-6-12(17)7-9-13/h2-9H,10H2,1H3
InChIKeyPHQVCKUIGMICCW-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.67
Rot. Bonds4

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

5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 30849562) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID30849562
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13ClN2O3S/c1-11-4-2-3-5-14(11)16-18-15(22-19-16)10-23(20,21)13-8-6-12(17)7-9-13/h2-9H,10H2,1H3
InChIKeyPHQVCKUIGMICCW-UHFFFAOYSA-N
XLogP3.67
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (CID 30849562) is 5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CS(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is PHQVCKUIGMICCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-11-4-2-3-5-14(11)16-18-15(22-19-16)10-23(20,21)13-8-6-12(17)7-9-13/h2-9H,10H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 348.81 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 30849562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).