5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

C21H22ClN3O5S — CID 647955

IUPAC5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc1OC
InChIInChI=1S/C21H22ClN3O5S/c1-28-18-9-8-14(11-19(18)29-2)20-23-21(30-24-20)15-5-4-10-25(13-15)31(26,27)17-7-3-6-16(22)12-17/h3,6-9,11-12,15H,4-5,10,13H2,1-2H3
InChIKeyNCRWBIQVSRAPMG-UHFFFAOYSA-N
MW463.94 g/mol
LogP3.98
Rot. Bonds6

About 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 647955) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID647955
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc1OC
InChIInChI=1S/C21H22ClN3O5S/c1-28-18-9-8-14(11-19(18)29-2)20-23-21(30-24-20)15-5-4-10-25(13-15)31(26,27)17-7-3-6-16(22)12-17/h3,6-9,11-12,15H,4-5,10,13H2,1-2H3
InChIKeyNCRWBIQVSRAPMG-UHFFFAOYSA-N
XLogP3.98
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 647955) is 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc1OC.
What is the InChIKey of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NCRWBIQVSRAPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-28-18-9-8-14(11-19(18)29-2)20-23-21(30-24-20)15-5-4-10-25(13-15)31(26,27)17-7-3-6-16(22)12-17/h3,6-9,11-12,15H,4-5,10,13H2,1-2H3.
What are the key properties of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 463.94 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 647955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).