1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

C12H13FN2O3S — CID 145446178

IUPAC1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESNC(=O)C1NC2(S(=O)(=O)c3ccc(F)cc3)CC1C2
InChIInChI=1S/C12H13FN2O3S/c13-8-1-3-9(4-2-8)19(17,18)12-5-7(6-12)10(15-12)11(14)16/h1-4,7,10,15H,5-6H2,(H2,14,16)
InChIKeyNEBVULJYOXCHJK-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.16
Rot. Bonds3

About 1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 145446178) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID145446178
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESNC(=O)C1NC2(S(=O)(=O)c3ccc(F)cc3)CC1C2
InChIInChI=1S/C12H13FN2O3S/c13-8-1-3-9(4-2-8)19(17,18)12-5-7(6-12)10(15-12)11(14)16/h1-4,7,10,15H,5-6H2,(H2,14,16)
InChIKeyNEBVULJYOXCHJK-UHFFFAOYSA-N
XLogP0.16
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
CID 134192275
(2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide
CID 138626369
1-(4-Fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 141441772
(3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
CID 145446173
4-(4-Fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
CID 145446179
2-(4-Fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
CID 153993175
N-[2-(4-fluorophenyl)sulfonylethyl]pyrrolidine-2-carboxamide
CID 119341168

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 145446178) is 1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is NC(=O)C1NC2(S(=O)(=O)c3ccc(F)cc3)CC1C2.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is NEBVULJYOXCHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c13-8-1-3-9(4-2-8)19(17,18)12-5-7(6-12)10(15-12)11(14)16/h1-4,7,10,15H,5-6H2,(H2,14,16).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 284.31 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 145446178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).