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

C12H13FN2O3S — CID 145446179

IUPAC4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESNC(=O)C1NC2CC1(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C12H13FN2O3S/c13-7-1-3-9(4-2-7)19(17,18)12-5-8(6-12)15-10(12)11(14)16/h1-4,8,10,15H,5-6H2,(H2,14,16)
InChIKeyYPRBJUMZWWRQKI-UHFFFAOYSA-N
MW284.31 g/mol
LogP-0.04
Rot. Bonds3

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

4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 145446179) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID145446179
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESNC(=O)C1NC2CC1(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C12H13FN2O3S/c13-7-1-3-9(4-2-7)19(17,18)12-5-8(6-12)15-10(12)11(14)16/h1-4,8,10,15H,5-6H2,(H2,14,16)
InChIKeyYPRBJUMZWWRQKI-UHFFFAOYSA-N
XLogP-0.04
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 ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56881390
(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
1-(4-Fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
CID 145446178
2-Pyrrolidinecarboxamide, N-[(4-fluorophenyl)sulfonyl]-, (2S)-
CID 146156641
2-(4-Fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
CID 153993175
(3S)-N-[2-(4-fluorophenyl)sulfonylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95706791
(3R)-N-[2-(4-fluorophenyl)sulfonylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95706792
N-[2-(4-fluorophenyl)sulfonylethyl]pyrrolidine-2-carboxamide
CID 119341168
4,4-difluoro-N-[2-(4-fluorophenyl)sulfonylethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120350748

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 145446179) is 4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is NC(=O)C1NC2CC1(S(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is YPRBJUMZWWRQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c13-7-1-3-9(4-2-7)19(17,18)12-5-8(6-12)15-10(12)11(14)16/h1-4,8,10,15H,5-6H2,(H2,14,16).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 284.31 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 145446179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).