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

C13H14FNO3S — CID 134191869

IUPAC1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone
SMILESCC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3S/c1-8(16)13-9-6-11(7-9)15(13)19(17,18)12-4-2-10(14)3-5-12/h2-5,9,11,13H,6-7H2,1H3/t9?,11?,13-/m1/s1
InChIKeyNROCRVCFGYXASX-QEIKUCIBSA-N
MW283.32 g/mol
LogP1.57
Rot. Bonds3

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

1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone (PubChem CID 134191869) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone
PubChem CID134191869
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone
SMILESCC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3S/c1-8(16)13-9-6-11(7-9)15(13)19(17,18)12-4-2-10(14)3-5-12/h2-5,9,11,13H,6-7H2,1H3/t9?,11?,13-/m1/s1
InChIKeyNROCRVCFGYXASX-QEIKUCIBSA-N
XLogP1.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.57
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-2-azabicyclo[2.1.1]hexan-3-yl]ethanone?
The IUPAC name of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone (CID 134191869) is 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone is CC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone?
The InChIKey is NROCRVCFGYXASX-QEIKUCIBSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-8(16)13-9-6-11(7-9)15(13)19(17,18)12-4-2-10(14)3-5-12/h2-5,9,11,13H,6-7H2,1H3/t9?,11?,13-/m1/s1.
What are the key properties of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone?
1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone has a molecular weight of 283.32 g/mol, XLogP of 1.57, 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-2-azabicyclo[2.1.1]hexan-3-yl]ethanone is sourced from PubChem (CID 134191869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).