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

C20H19ClFN3O3S — CID 1453842

IUPAC5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1Cl
InChIInChI=1S/C20H19ClFN3O3S/c1-13-4-9-17(11-18(13)21)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/t15-/m0/s1
InChIKeyKRSUHZBXKHBKHQ-HNNXBMFYSA-N
MW435.91 g/mol
LogP4.41
Rot. Bonds4

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

5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 1453842) has the molecular formula C20H19ClFN3O3S and a molecular weight of 435.91 g/mol. Its IUPAC name is 5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID1453842
Molecular FormulaC20H19ClFN3O3S
Molecular Weight435.91 g/mol
Exact Mass435.08
IUPAC Name5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1Cl
InChIInChI=1S/C20H19ClFN3O3S/c1-13-4-9-17(11-18(13)21)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/t15-/m0/s1
InChIKeyKRSUHZBXKHBKHQ-HNNXBMFYSA-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

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

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Related Compounds

3-(4-fluorophenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751745
5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 47092466
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 3225926
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1456856
5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 6557844
5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3226125
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 1453842) is 5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1Cl.
What is the InChIKey of 5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is KRSUHZBXKHBKHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S/c1-13-4-9-17(11-18(13)21)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/t15-/m0/s1.
What are the key properties of 5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[(3S)-1-(3-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-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1453842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).