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

C13H15FN2O3S — CID 145446173

IUPAC(3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESCNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O3S/c1-15-13(17)12-8-6-10(7-8)16(12)20(18,19)11-4-2-9(14)3-5-11/h2-5,8,10,12H,6-7H2,1H3,(H,15,17)/t8?,10?,12-/m0/s1
InChIKeyAJYICZPFXAUSEQ-VCJLRHCSSA-N
MW298.34 g/mol
LogP0.72
Rot. Bonds3

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

(3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 145446173) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID145446173
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name(3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESCNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O3S/c1-15-13(17)12-8-6-10(7-8)16(12)20(18,19)11-4-2-9(14)3-5-11/h2-5,8,10,12H,6-7H2,1H3,(H,15,17)/t8?,10?,12-/m0/s1
InChIKeyAJYICZPFXAUSEQ-VCJLRHCSSA-N
XLogP0.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Fluorobenzenesulfonyl)-N-(3-methylbutyl)piperidine-2-carboxamide
CID 6619133
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid cyclohexylamide
CID 3219574
1-[(4-fluorophenyl)sulfonyl]-N-[(2S)-3-methyl-1-oxo-1-(pyrrolidin-1-yl)butan-2-yl]piperidine-4-carboxamide
CID 17585216
1-[(4-Fluorophenyl)sulfonyl]prolinamide
CID 2947537
1-Benzenesulfonyl-pyrrolidine-2-carboxylic acid butylamide
CID 44281206
(2R,3aR,6aR)-5-(benzenesulfonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97457988
(2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97457989
(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97457991
(2R,3aR,6aR)-N,1-dimethyl-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458013
(2R,3aR,6aR)-5-(3-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458014
(2R,3aR,6aR)-5-(3-fluoro-4-methylphenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458017
(2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458101

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 145446173) is (3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is CNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is AJYICZPFXAUSEQ-VCJLRHCSSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-15-13(17)12-8-6-10(7-8)16(12)20(18,19)11-4-2-9(14)3-5-11/h2-5,8,10,12H,6-7H2,1H3,(H,15,17)/t8?,10?,12-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
(3S)-2-(4-fluorophenyl)sulfonyl-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 0.72, 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-N-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 145446173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).