3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine

C18H20F2N2O2S — CID 45231607

IUPAC3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine
SMILESO=S(=O)(c1cccnc1)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H20F2N2O2S/c19-17-8-7-14(11-18(17)20)5-6-15-3-2-10-22(13-15)25(23,24)16-4-1-9-21-12-16/h1,4,7-9,11-12,15H,2-3,5-6,10,13H2
InChIKeyQAQSIJYSOMNKIC-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.39
Rot. Bonds5

About 3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine

3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine (PubChem CID 45231607) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine.

Molecular Properties

Compound Name3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine
PubChem CID45231607
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine
SMILESO=S(=O)(c1cccnc1)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H20F2N2O2S/c19-17-8-7-14(11-18(17)20)5-6-15-3-2-10-22(13-15)25(23,24)16-4-1-9-21-12-16/h1,4,7-9,11-12,15H,2-3,5-6,10,13H2
InChIKeyQAQSIJYSOMNKIC-UHFFFAOYSA-N
XLogP3.39
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine
CID 42522293
(1-pyridin-3-ylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119968968
4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 25460957
3-[(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 166622070
1-pyridin-3-ylsulfonylpiperidin-3-amine;dihydrochloride
CID 165437566
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180
N-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63879976
N-[2-(4-chlorophenyl)ethyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 122175043
N-[(4-fluorophenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3242560
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42298601
3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine
CID 24706355
2-methyl-6-[(3R)-1-pyridin-3-ylsulfonylpiperidin-3-yl]pyrazine
CID 125024782

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine?
The IUPAC name of 3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine (CID 45231607) is 3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine.
What is the SMILES notation for 3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine?
The canonical SMILES for 3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine is O=S(=O)(c1cccnc1)N1CCCC(CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine?
The InChIKey is QAQSIJYSOMNKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c19-17-8-7-14(11-18(17)20)5-6-15-3-2-10-22(13-15)25(23,24)16-4-1-9-21-12-16/h1,4,7-9,11-12,15H,2-3,5-6,10,13H2.
What are the key properties of 3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine?
3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine has a molecular weight of 366.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine is sourced from PubChem (CID 45231607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).