[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone

C20H19F2NO3S — CID 97415140

IUPAC[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H19F2NO3S/c21-18-9-6-13(10-19(18)22)20(24)23-14-7-8-15(23)12-17(11-14)27(25,26)16-4-2-1-3-5-16/h1-6,9-10,14-15,17H,7-8,11-12H2/t14-,15+,17?
InChIKeyKIUIMXIWFMMIIZ-FKEKPDDDSA-N
MW391.44 g/mol
LogP3.57
Rot. Bonds3

About [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone

[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone (PubChem CID 97415140) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
PubChem CID97415140
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Name[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H19F2NO3S/c21-18-9-6-13(10-19(18)22)20(24)23-14-7-8-15(23)12-17(11-14)27(25,26)16-4-2-1-3-5-16/h1-6,9-10,14-15,17H,7-8,11-12H2/t14-,15+,17?
InChIKeyKIUIMXIWFMMIIZ-FKEKPDDDSA-N
XLogP3.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 98193070
[(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]-(4-pyrrol-1-ylphenyl)methanone
CID 90591472
[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]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90591357
[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone
CID 97417318
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 98193107
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone
CID 71808946
methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 90591494

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone (CID 97415140) is [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone is O=C(c1ccc(F)c(F)c1)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is KIUIMXIWFMMIIZ-FKEKPDDDSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c21-18-9-6-13(10-19(18)22)20(24)23-14-7-8-15(23)12-17(11-14)27(25,26)16-4-2-1-3-5-16/h1-6,9-10,14-15,17H,7-8,11-12H2/t14-,15+,17?.
What are the key properties of [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone?
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 391.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 97415140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).