1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide

C14H20FN3O2S — CID 107329515

IUPAC1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide
SMILES[H]/N=C(\N)C1CCCN(S(=O)(=O)c2c(C)cc(F)cc2C)C1
InChIInChI=1S/C14H20FN3O2S/c1-9-6-12(15)7-10(2)13(9)21(19,20)18-5-3-4-11(8-18)14(16)17/h6-7,11H,3-5,8H2,1-2H3,(H3,16,17)
InChIKeyORQLBEHPLJTUTB-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.78
Rot. Bonds3

About 1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide

1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide (PubChem CID 107329515) has the molecular formula C14H20FN3O2S and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide.

Molecular Properties

Compound Name1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide
PubChem CID107329515
Molecular FormulaC14H20FN3O2S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Name1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide
SMILES[H]/N=C(\N)C1CCCN(S(=O)(=O)c2c(C)cc(F)cc2C)C1
InChIInChI=1S/C14H20FN3O2S/c1-9-6-12(15)7-10(2)13(9)21(19,20)18-5-3-4-11(8-18)14(16)17/h6-7,11H,3-5,8H2,1-2H3,(H3,16,17)
InChIKeyORQLBEHPLJTUTB-UHFFFAOYSA-N
XLogP1.78
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-3-yl]ethanone
CID 107327681
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644
(3R)-1-(3,5-difluorophenyl)sulfonylpiperidine-3-carboxamide
CID 94017405
1-(tert-butylsulfamoyl)piperidine-3-carboximidamide
CID 114813519
1-(propan-2-ylsulfamoyl)piperidine-3-carboximidamide
CID 114813516
1-(methylsulfonylmethylsulfonyl)piperidine-3-carboximidamide
CID 82843404
(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 129379188
N-cyclopentyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 3152152
[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 107326673
N-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]acetamide
CID 107327407
N-propyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 3518998
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide?
The IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide (CID 107329515) is 1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide.
What is the SMILES notation for 1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide?
The canonical SMILES for 1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide is [H]/N=C(\N)C1CCCN(S(=O)(=O)c2c(C)cc(F)cc2C)C1.
What is the InChIKey of 1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide?
The InChIKey is ORQLBEHPLJTUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2S/c1-9-6-12(15)7-10(2)13(9)21(19,20)18-5-3-4-11(8-18)14(16)17/h6-7,11H,3-5,8H2,1-2H3,(H3,16,17).
What are the key properties of 1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide?
1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide has a molecular weight of 313.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine-3-carboximidamide is sourced from PubChem (CID 107329515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).