3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane

C13H15BrFNO2S — CID 80666962

IUPAC3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1F)N1C2CCC1CC(Br)C2
InChIInChI=1S/C13H15BrFNO2S/c14-9-7-10-5-6-11(8-9)16(10)19(17,18)13-4-2-1-3-12(13)15/h1-4,9-11H,5-8H2
InChIKeyGZNJYUMBRTWTSJ-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.90
Rot. Bonds2

About 3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane

3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 80666962) has the molecular formula C13H15BrFNO2S and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID80666962
Molecular FormulaC13H15BrFNO2S
Molecular Weight348.24 g/mol
Exact Mass347.00
IUPAC Name3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1F)N1C2CCC1CC(Br)C2
InChIInChI=1S/C13H15BrFNO2S/c14-9-7-10-5-6-11(8-9)16(10)19(17,18)13-4-2-1-3-12(13)15/h1-4,9-11H,5-8H2
InChIKeyGZNJYUMBRTWTSJ-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 45369149
2-ethyl-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidine
CID 83228170
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763356
3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591601
1-(2-fluorophenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 51892276
1-(cyclopropylmethyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 61046329
1-(4-bromophenyl)sulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 2128103
N-(2-bromocyclopentyl)-2-fluorobenzenesulfonamide
CID 80662243
(2S)-1-(2-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 8500021
1-(2-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpiperidine
CID 61046286
1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989322
(4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926572

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 80666962) is 3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane is O=S(=O)(c1ccccc1F)N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is GZNJYUMBRTWTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2S/c14-9-7-10-5-6-11(8-9)16(10)19(17,18)13-4-2-1-3-12(13)15/h1-4,9-11H,5-8H2.
What are the key properties of 3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 348.24 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80666962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).