2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

C17H19FN2O3S2 — CID 7779734

IUPAC2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCCOc2ccc(F)cc2)nc1)N1CCCC1
InChIInChI=1S/C17H19FN2O3S2/c18-14-3-5-15(6-4-14)23-11-12-24-17-8-7-16(13-19-17)25(21,22)20-9-1-2-10-20/h3-8,13H,1-2,9-12H2
InChIKeyZYCUUWCTKOEEBW-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.18
Rot. Bonds7

About 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 7779734) has the molecular formula C17H19FN2O3S2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID7779734
Molecular FormulaC17H19FN2O3S2
Molecular Weight382.48 g/mol
Exact Mass382.08
IUPAC Name2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCCOc2ccc(F)cc2)nc1)N1CCCC1
InChIInChI=1S/C17H19FN2O3S2/c18-14-3-5-15(6-4-14)23-11-12-24-17-8-7-16(13-19-17)25(21,22)20-9-1-2-10-20/h3-8,13H,1-2,9-12H2
InChIKeyZYCUUWCTKOEEBW-UHFFFAOYSA-N
XLogP3.18
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (CID 7779734) is 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is O=S(=O)(c1ccc(SCCOc2ccc(F)cc2)nc1)N1CCCC1.
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is ZYCUUWCTKOEEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S2/c18-14-3-5-15(6-4-14)23-11-12-24-17-8-7-16(13-19-17)25(21,22)20-9-1-2-10-20/h3-8,13H,1-2,9-12H2.
What are the key properties of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 382.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 7779734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).