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

C20H19Cl2N3O3S — CID 53130869

IUPAC3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1nc(C2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)no1
InChIInChI=1S/C20H19Cl2N3O3S/c1-13-4-2-3-5-16(13)20-23-19(24-28-20)14-8-10-25(11-9-14)29(26,27)15-6-7-17(21)18(22)12-15/h2-7,12,14H,8-11H2,1H3
InChIKeyMQGXTCBGZOFFHB-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.92
Rot. Bonds4

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

3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 53130869) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID53130869
Molecular FormulaC20H19Cl2N3O3S
Molecular Weight452.36 g/mol
Exact Mass451.05
IUPAC Name3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1nc(C2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)no1
InChIInChI=1S/C20H19Cl2N3O3S/c1-13-4-2-3-5-16(13)20-23-19(24-28-20)14-8-10-25(11-9-14)29(26,27)15-6-7-17(21)18(22)12-15/h2-7,12,14H,8-11H2,1H3
InChIKeyMQGXTCBGZOFFHB-UHFFFAOYSA-N
XLogP4.92
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 53130859
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-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130639
5-(4-chlorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130663
5-phenyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835869
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632
5-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835872
3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 53130697
1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 53130647
5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130806
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 46392932

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole (CID 53130869) is 3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1nc(C2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)no1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is MQGXTCBGZOFFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c1-13-4-2-3-5-16(13)20-23-19(24-28-20)14-8-10-25(11-9-14)29(26,27)15-6-7-17(21)18(22)12-15/h2-7,12,14H,8-11H2,1H3.
What are the key properties of 3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 452.36 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53130869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).