5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane

C11H12FNO2S2 — CID 122273000

IUPAC5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1cccc(F)c1)N1CC2CC1CS2
InChIInChI=1S/C11H12FNO2S2/c12-8-2-1-3-11(4-8)17(14,15)13-6-10-5-9(13)7-16-10/h1-4,9-10H,5-7H2
InChIKeyBAJLEEGDBHJRQS-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.70
Rot. Bonds2

About 5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane

5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 122273000) has the molecular formula C11H12FNO2S2 and a molecular weight of 273.35 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID122273000
Molecular FormulaC11H12FNO2S2
Molecular Weight273.35 g/mol
Exact Mass273.03
IUPAC Name5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1cccc(F)c1)N1CC2CC1CS2
InChIInChI=1S/C11H12FNO2S2/c12-8-2-1-3-11(4-8)17(14,15)13-6-10-5-9(13)7-16-10/h1-4,9-10H,5-7H2
InChIKeyBAJLEEGDBHJRQS-UHFFFAOYSA-N
XLogP1.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,5-difluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
CID 122273016
8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[4.2.1]nonane
CID 155420287
5-quinolin-8-ylsulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
CID 122245258
(2R,4S)-1-(3-fluorophenyl)sulfonyl-2-methylpiperidin-4-amine
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CID 113284452
1-(3-fluorophenyl)sulfonyl-2,5-dihydropyrrole
CID 3830927
3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100722421
1-(3-fluorophenyl)sulfonyl-4-(triazol-1-yl)piperidine
CID 121151444
1-(3-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981991
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
[(4S)-3-(3-fluorophenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone
CID 52508717
1-(3-fluorophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 18170893

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane (CID 122273000) is 5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane is O=S(=O)(c1cccc(F)c1)N1CC2CC1CS2.
What is the InChIKey of 5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is BAJLEEGDBHJRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S2/c12-8-2-1-3-11(4-8)17(14,15)13-6-10-5-9(13)7-16-10/h1-4,9-10H,5-7H2.
What are the key properties of 5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane?
5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 273.35 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 122273000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).