1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone

C14H16FNO3S — CID 134192452

IUPAC1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone
SMILESCC(=O)[C@@H]1C2CC(C)(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO3S/c1-9(17)13-10-7-14(2,8-10)16(13)20(18,19)12-5-3-11(15)4-6-12/h3-6,10,13H,7-8H2,1-2H3/t10?,13-,14?/m1/s1
InChIKeyXSZRJFUBOHJUFO-IWXRYERYSA-N
MW297.35 g/mol
LogP1.96
Rot. Bonds3

About 1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone

1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone (PubChem CID 134192452) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone
PubChem CID134192452
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone
SMILESCC(=O)[C@@H]1C2CC(C)(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO3S/c1-9(17)13-10-7-14(2,8-10)16(13)20(18,19)12-5-3-11(15)4-6-12/h3-6,10,13H,7-8H2,1-2H3/t10?,13-,14?/m1/s1
InChIKeyXSZRJFUBOHJUFO-IWXRYERYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone?
The IUPAC name of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone (CID 134192452) is 1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone is CC(=O)[C@@H]1C2CC(C)(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone?
The InChIKey is XSZRJFUBOHJUFO-IWXRYERYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-9(17)13-10-7-14(2,8-10)16(13)20(18,19)12-5-3-11(15)4-6-12/h3-6,10,13H,7-8H2,1-2H3/t10?,13-,14?/m1/s1.
What are the key properties of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone?
1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone has a molecular weight of 297.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone is sourced from PubChem (CID 134192452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).