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

C12H13FN2O3S — CID 134192275

IUPAC(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O3S/c13-8-1-3-10(4-2-8)19(17,18)15-9-5-7(6-9)11(15)12(14)16/h1-4,7,9,11H,5-6H2,(H2,14,16)/t7?,9?,11-/m0/s1
InChIKeyGMLZFZRWCYHZGS-FBUXNDKQSA-N
MW284.31 g/mol
LogP0.46
Rot. Bonds3

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

(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134192275) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID134192275
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O3S/c13-8-1-3-10(4-2-8)19(17,18)15-9-5-7(6-9)11(15)12(14)16/h1-4,7,9,11H,5-6H2,(H2,14,16)/t7?,9?,11-/m0/s1
InChIKeyGMLZFZRWCYHZGS-FBUXNDKQSA-N
XLogP0.46
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134192275) is (3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is NC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is GMLZFZRWCYHZGS-FBUXNDKQSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c13-8-1-3-10(4-2-8)19(17,18)15-9-5-7(6-9)11(15)12(14)16/h1-4,7,9,11H,5-6H2,(H2,14,16)/t7?,9?,11-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 284.31 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134192275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).