N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide

C15H20FN3O3S — CID 134508428

IUPACN'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide
SMILESCS(=O)(=O)c1ccc(/C(=N/[C@@H]2CN3CCC2CC3)NO)c(F)c1
InChIInChI=1S/C15H20FN3O3S/c1-23(21,22)11-2-3-12(13(16)8-11)15(18-20)17-14-9-19-6-4-10(14)5-7-19/h2-3,8,10,14,20H,4-7,9H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyFBIBQEPJKWTGQM-CQSZACIVSA-N
MW341.41 g/mol
LogP1.05
Rot. Bonds3

About N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide

N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide (PubChem CID 134508428) has the molecular formula C15H20FN3O3S and a molecular weight of 341.41 g/mol. Its IUPAC name is N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide
PubChem CID134508428
Molecular FormulaC15H20FN3O3S
Molecular Weight341.41 g/mol
Exact Mass341.12
IUPAC NameN'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide
SMILESCS(=O)(=O)c1ccc(/C(=N/[C@@H]2CN3CCC2CC3)NO)c(F)c1
InChIInChI=1S/C15H20FN3O3S/c1-23(21,22)11-2-3-12(13(16)8-11)15(18-20)17-14-9-19-6-4-10(14)5-7-19/h2-3,8,10,14,20H,4-7,9H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyFBIBQEPJKWTGQM-CQSZACIVSA-N
XLogP1.05
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide
CID 134508340
N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide
CID 134508455
N-(2-fluoro-5-methylsulfonylphenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105364098
1-(2-fluoro-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 43455224
2-fluoro-4-methylsulfonyl-1-prop-1-en-2-ylbenzene
CID 58114334
1-[(Z)-1-chloroprop-1-enyl]-2-fluoro-4-methylsulfonylbenzene
CID 145207047
2-bromo-1-(2-fluoro-4-methylsulfonylphenyl)ethanone
CID 11173933
(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354830
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155391704
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
CID 87457594
(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
CID 87457593
N-[5-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenyl]methanesulfonamide
CID 105364190

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide?
The IUPAC name of N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide (CID 134508428) is N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide.
What is the SMILES notation for N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide?
The canonical SMILES for N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide is CS(=O)(=O)c1ccc(/C(=N/[C@@H]2CN3CCC2CC3)NO)c(F)c1.
What is the InChIKey of N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide?
The InChIKey is FBIBQEPJKWTGQM-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20FN3O3S/c1-23(21,22)11-2-3-12(13(16)8-11)15(18-20)17-14-9-19-6-4-10(14)5-7-19/h2-3,8,10,14,20H,4-7,9H2,1H3,(H,17,18)/t14-/m1/s1.
What are the key properties of N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide?
N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide has a molecular weight of 341.41 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide is sourced from PubChem (CID 134508428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).