[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone

C20H20FNO3S — CID 90591304

IUPAC[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H20FNO3S/c21-15-8-6-14(7-9-15)20(23)22-16-10-11-17(22)13-19(12-16)26(24,25)18-4-2-1-3-5-18/h1-9,16-17,19H,10-13H2
InChIKeyGHNQTGAHPPXSMX-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.44
Rot. Bonds3

About [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone

[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone (PubChem CID 90591304) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
PubChem CID90591304
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H20FNO3S/c21-15-8-6-14(7-9-15)20(23)22-16-10-11-17(22)13-19(12-16)26(24,25)18-4-2-1-3-5-18/h1-9,16-17,19H,10-13H2
InChIKeyGHNQTGAHPPXSMX-UHFFFAOYSA-N
XLogP3.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90591472
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 98193070
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(furan-3-yl)methanone
CID 71808979
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-thiophen-2-ylphenyl)methanone
CID 90591444
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590896
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90591357
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone
CID 98193084
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone
CID 71808946
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone
CID 97417324
methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 90591494

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone (CID 90591304) is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone?
The InChIKey is GHNQTGAHPPXSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c21-15-8-6-14(7-9-15)20(23)22-16-10-11-17(22)13-19(12-16)26(24,25)18-4-2-1-3-5-18/h1-9,16-17,19H,10-13H2.
What are the key properties of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone?
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone has a molecular weight of 373.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 90591304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).