3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole

C21H22ClN3O4S — CID 53130859

IUPAC3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccccc4C)n3)CC2)cc1Cl
InChIInChI=1S/C21H22ClN3O4S/c1-14-5-3-4-6-17(14)21-23-20(24-29-21)15-9-11-25(12-10-15)30(26,27)16-7-8-19(28-2)18(22)13-16/h3-8,13,15H,9-12H2,1-2H3
InChIKeyUKFZFLPWIZKMCT-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.28
Rot. Bonds5

About 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole

3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 53130859) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID53130859
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccccc4C)n3)CC2)cc1Cl
InChIInChI=1S/C21H22ClN3O4S/c1-14-5-3-4-6-17(14)21-23-20(24-29-21)15-9-11-25(12-10-15)30(26,27)16-7-8-19(28-2)18(22)13-16/h3-8,13,15H,9-12H2,1-2H3
InChIKeyUKFZFLPWIZKMCT-UHFFFAOYSA-N
XLogP4.28
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 53130869
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130639
5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130867
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130823
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 46392932
2-(3-chloro-4-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121898
5-(4-chlorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130663
5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130806
5-phenyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835869
5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 27543125
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130631

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole (CID 53130859) is 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole is COc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccccc4C)n3)CC2)cc1Cl.
What is the InChIKey of 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is UKFZFLPWIZKMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-14-5-3-4-6-17(14)21-23-20(24-29-21)15-9-11-25(12-10-15)30(26,27)16-7-8-19(28-2)18(22)13-16/h3-8,13,15H,9-12H2,1-2H3.
What are the key properties of 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 447.94 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53130859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).