3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine

C17H15ClFNO2S — CID 22917652

IUPAC3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3cnc(F)c(Cl)c3)CCC2)cc1
InChIInChI=1S/C17H15ClFNO2S/c1-23(21,22)13-7-5-11(6-8-13)14-3-2-4-15(14)12-9-16(18)17(19)20-10-12/h5-10H,2-4H2,1H3
InChIKeyGEHVRWPGXAVYJH-UHFFFAOYSA-N
MW351.83 g/mol
LogP4.37
Rot. Bonds3

About 3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine

3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine (PubChem CID 22917652) has the molecular formula C17H15ClFNO2S and a molecular weight of 351.83 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
PubChem CID22917652
Molecular FormulaC17H15ClFNO2S
Molecular Weight351.83 g/mol
Exact Mass351.05
IUPAC Name3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3cnc(F)c(Cl)c3)CCC2)cc1
InChIInChI=1S/C17H15ClFNO2S/c1-23(21,22)13-7-5-11(6-8-13)14-3-2-4-15(14)12-9-16(18)17(19)20-10-12/h5-10H,2-4H2,1H3
InChIKeyGEHVRWPGXAVYJH-UHFFFAOYSA-N
XLogP4.37
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
The IUPAC name of 3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine (CID 22917652) is 3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine.
What is the SMILES notation for 3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
The canonical SMILES for 3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine is CS(=O)(=O)c1ccc(C2=C(c3cnc(F)c(Cl)c3)CCC2)cc1.
What is the InChIKey of 3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
The InChIKey is GEHVRWPGXAVYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO2S/c1-23(21,22)13-7-5-11(6-8-13)14-3-2-4-15(14)12-9-16(18)17(19)20-10-12/h5-10H,2-4H2,1H3.
What are the key properties of 3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine has a molecular weight of 351.83 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine is sourced from PubChem (CID 22917652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).