2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

C17H19FN2O3S2 — CID 7779727

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCOc1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1F
InChIInChI=1S/C17H19FN2O3S2/c1-23-16-6-4-13(10-15(16)18)12-24-17-7-5-14(11-19-17)25(21,22)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyXGXRUTRMXVTUJM-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.31
Rot. Bonds6

About 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 7779727) has the molecular formula C17H19FN2O3S2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID7779727
Molecular FormulaC17H19FN2O3S2
Molecular Weight382.48 g/mol
Exact Mass382.08
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCOc1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1F
InChIInChI=1S/C17H19FN2O3S2/c1-23-16-6-4-13(10-15(16)18)12-24-17-7-5-14(11-19-17)25(21,22)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyXGXRUTRMXVTUJM-UHFFFAOYSA-N
XLogP3.31
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (CID 7779727) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is COc1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is XGXRUTRMXVTUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S2/c1-23-16-6-4-13(10-15(16)18)12-24-17-7-5-14(11-19-17)25(21,22)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,12H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 382.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 7779727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).