6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine

C15H15ClF2N2O3S — CID 134166741

IUPAC6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
SMILESCCS(=O)(=O)c1ccc(Cl)nc1-c1ccc(OCC(C)(F)F)cn1
InChIInChI=1S/C15H15ClF2N2O3S/c1-3-24(21,22)12-6-7-13(16)20-14(12)11-5-4-10(8-19-11)23-9-15(2,17)18/h4-8H,3,9H2,1-2H3
InChIKeyATYLWOOXVQFHEL-UHFFFAOYSA-N
MW376.81 g/mol
LogP3.62
Rot. Bonds6

About 6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine

6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine (PubChem CID 134166741) has the molecular formula C15H15ClF2N2O3S and a molecular weight of 376.81 g/mol. Its IUPAC name is 6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine.

Molecular Properties

Compound Name6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
PubChem CID134166741
Molecular FormulaC15H15ClF2N2O3S
Molecular Weight376.81 g/mol
Exact Mass376.05
IUPAC Name6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
SMILESCCS(=O)(=O)c1ccc(Cl)nc1-c1ccc(OCC(C)(F)F)cn1
InChIInChI=1S/C15H15ClF2N2O3S/c1-3-24(21,22)12-6-7-13(16)20-14(12)11-5-4-10(8-19-11)23-9-15(2,17)18/h4-8H,3,9H2,1-2H3
InChIKeyATYLWOOXVQFHEL-UHFFFAOYSA-N
XLogP3.62
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine?
The IUPAC name of 6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine (CID 134166741) is 6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine.
What is the SMILES notation for 6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine?
The canonical SMILES for 6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine is CCS(=O)(=O)c1ccc(Cl)nc1-c1ccc(OCC(C)(F)F)cn1.
What is the InChIKey of 6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine?
The InChIKey is ATYLWOOXVQFHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF2N2O3S/c1-3-24(21,22)12-6-7-13(16)20-14(12)11-5-4-10(8-19-11)23-9-15(2,17)18/h4-8H,3,9H2,1-2H3.
What are the key properties of 6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine?
6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine has a molecular weight of 376.81 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine is sourced from PubChem (CID 134166741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).