2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine

C16H13Cl2F3N2O3S — CID 122252147

IUPAC2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine
SMILESCc1cc(S(=O)(=O)N2CC(Oc3cccc(C(F)(F)F)n3)C2)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2O3S/c1-9-5-13(12(18)6-11(9)17)27(24,25)23-7-10(8-23)26-15-4-2-3-14(22-15)16(19,20)21/h2-6,10H,7-8H2,1H3
InChIKeyREKPRFKZNIUHTR-UHFFFAOYSA-N
MW441.26 g/mol
LogP4.17
Rot. Bonds4

About 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine

2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine (PubChem CID 122252147) has the molecular formula C16H13Cl2F3N2O3S and a molecular weight of 441.26 g/mol. Its IUPAC name is 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine
PubChem CID122252147
Molecular FormulaC16H13Cl2F3N2O3S
Molecular Weight441.26 g/mol
Exact Mass440.00
IUPAC Name2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine
SMILESCc1cc(S(=O)(=O)N2CC(Oc3cccc(C(F)(F)F)n3)C2)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2O3S/c1-9-5-13(12(18)6-11(9)17)27(24,25)23-7-10(8-23)26-15-4-2-3-14(22-15)16(19,20)21/h2-6,10H,7-8H2,1H3
InChIKeyREKPRFKZNIUHTR-UHFFFAOYSA-N
XLogP4.17
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.26
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine (CID 122252147) is 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine is Cc1cc(S(=O)(=O)N2CC(Oc3cccc(C(F)(F)F)n3)C2)c(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine?
The InChIKey is REKPRFKZNIUHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O3S/c1-9-5-13(12(18)6-11(9)17)27(24,25)23-7-10(8-23)26-15-4-2-3-14(22-15)16(19,20)21/h2-6,10H,7-8H2,1H3.
What are the key properties of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine?
2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine has a molecular weight of 441.26 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 122252147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).