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

C20H18Cl2FN3O3S — CID 121069650

IUPAC2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCc1cc(S(=O)(=O)N2CCCC(c3nnc(-c4ccc(F)cc4)o3)C2)c(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2FN3O3S/c1-12-9-18(17(22)10-16(12)21)30(27,28)26-8-2-3-14(11-26)20-25-24-19(29-20)13-4-6-15(23)7-5-13/h4-7,9-10,14H,2-3,8,11H2,1H3
InChIKeyBZRBHOCZBPBIPJ-UHFFFAOYSA-N
MW470.35 g/mol
LogP5.06
Rot. Bonds4

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

2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 121069650) has the molecular formula C20H18Cl2FN3O3S and a molecular weight of 470.35 g/mol. Its IUPAC name is 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID121069650
Molecular FormulaC20H18Cl2FN3O3S
Molecular Weight470.35 g/mol
Exact Mass469.04
IUPAC Name2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCc1cc(S(=O)(=O)N2CCCC(c3nnc(-c4ccc(F)cc4)o3)C2)c(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2FN3O3S/c1-12-9-18(17(22)10-16(12)21)30(27,28)26-8-2-3-14(11-26)20-25-24-19(29-20)13-4-6-15(23)7-5-13/h4-7,9-10,14H,2-3,8,11H2,1H3
InChIKeyBZRBHOCZBPBIPJ-UHFFFAOYSA-N
XLogP5.06
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 121117302
2-(4-fluorophenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 121069600
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069649
2-[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069644
2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 99963520
5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 47092466
2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 53009753
2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 99963948
5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 1453842
2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 99963715
2-[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 97427041
2-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 132944448

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 121069650) is 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is Cc1cc(S(=O)(=O)N2CCCC(c3nnc(-c4ccc(F)cc4)o3)C2)c(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is BZRBHOCZBPBIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O3S/c1-12-9-18(17(22)10-16(12)21)30(27,28)26-8-2-3-14(11-26)20-25-24-19(29-20)13-4-6-15(23)7-5-13/h4-7,9-10,14H,2-3,8,11H2,1H3.
What are the key properties of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 470.35 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 121069650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).