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

C20H19ClFN3O3S — CID 47092466

IUPAC5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O3S/c1-13-4-9-18(17(21)11-13)29(26,27)25-10-2-3-15(12-25)20-23-19(24-28-20)14-5-7-16(22)8-6-14/h4-9,11,15H,2-3,10,12H2,1H3
InChIKeyBHDWKUBHZDNWRI-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.41
Rot. Bonds4

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

5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 47092466) has the molecular formula C20H19ClFN3O3S and a molecular weight of 435.91 g/mol. Its IUPAC name is 5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID47092466
Molecular FormulaC20H19ClFN3O3S
Molecular Weight435.91 g/mol
Exact Mass435.08
IUPAC Name5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O3S/c1-13-4-9-18(17(21)11-13)29(26,27)25-10-2-3-15(12-25)20-23-19(24-28-20)14-5-7-16(22)8-6-14/h4-9,11,15H,2-3,10,12H2,1H3
InChIKeyBHDWKUBHZDNWRI-UHFFFAOYSA-N
XLogP4.41
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3226125
5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 1453842
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-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1456647
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
3-(4-fluorophenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751745
3-(4-fluorophenyl)-5-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 3225886
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
(4-fluorophenyl)-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456768
3-(4-chlorophenyl)-5-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 42761070

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 47092466) is 5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)c(Cl)c1.
What is the InChIKey of 5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is BHDWKUBHZDNWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S/c1-13-4-9-18(17(21)11-13)29(26,27)25-10-2-3-15(12-25)20-23-19(24-28-20)14-5-7-16(22)8-6-14/h4-9,11,15H,2-3,10,12H2,1H3.
What are the key properties of 5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 435.91 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 47092466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).