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

C20H20ClN3O3S — CID 3226125

IUPAC5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccccc4Cl)C3)n2)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-14-8-10-15(11-9-14)19-22-20(27-23-19)16-5-4-12-24(13-16)28(25,26)18-7-3-2-6-17(18)21/h2-3,6-11,16H,4-5,12-13H2,1H3
InChIKeyBENZUXHTEYCRNZ-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.27
Rot. Bonds4

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

5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 3226125) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID3226125
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccccc4Cl)C3)n2)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-14-8-10-15(11-9-14)19-22-20(27-23-19)16-5-4-12-24(13-16)28(25,26)18-7-3-2-6-17(18)21/h2-3,6-11,16H,4-5,12-13H2,1H3
InChIKeyBENZUXHTEYCRNZ-UHFFFAOYSA-N
XLogP4.27
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1456647
5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 47092466
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
3-(4-chlorophenyl)-5-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 42761070
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1456856
3-(4-fluorophenyl)-5-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 3225886
5-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-3-(5-methylfuran-2-yl)-1,2,4-oxadiazole
CID 3226288
5-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 51966188
5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 1453842
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 3226125) is 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccccc4Cl)C3)n2)cc1.
What is the InChIKey of 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is BENZUXHTEYCRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-14-8-10-15(11-9-14)19-22-20(27-23-19)16-5-4-12-24(13-16)28(25,26)18-7-3-2-6-17(18)21/h2-3,6-11,16H,4-5,12-13H2,1H3.
What are the key properties of 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 417.92 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3226125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).