N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide

C20H24FN3O2S — CID 120762537

IUPACN'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(F)c(C/N=C(\Nc2ccccc2)N2CCCCC2)c1
InChIInChI=1S/C20H24FN3O2S/c1-27(25,26)18-10-11-19(21)16(14-18)15-22-20(24-12-6-3-7-13-24)23-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,22,23)
InChIKeyVQMNHTUXDADIQN-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.68
Rot. Bonds4

About N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide

N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide (PubChem CID 120762537) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide
PubChem CID120762537
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC NameN'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(F)c(C/N=C(\Nc2ccccc2)N2CCCCC2)c1
InChIInChI=1S/C20H24FN3O2S/c1-27(25,26)18-10-11-19(21)16(14-18)15-22-20(24-12-6-3-7-13-24)23-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,22,23)
InChIKeyVQMNHTUXDADIQN-UHFFFAOYSA-N
XLogP3.68
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
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

N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111804994
N'-[[4-(methylsulfamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboximidamide
CID 111046434
N'-benzyl-N-phenylpyrrolidine-1-carboximidamide
CID 12889972
N'-[2-(benzenesulfonyl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 119119073
N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111033624
N'-[(2,5-dimethylpyrazol-3-yl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 120913464
3-[[[anilino(piperidin-1-yl)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071160
2-[[anilino(piperidin-1-yl)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032085
N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111062413
N'-(2-ethyl-2-hydroxybutyl)-N-phenylpiperidine-1-carboximidamide
CID 111089079
N-phenyl-N'-(1,3-thiazol-2-ylmethyl)piperidine-1-carboximidamide
CID 119119501
N-phenyl-N'-(pyridazin-3-ylmethyl)piperidine-1-carboximidamide
CID 120580522

Frequently Asked Questions

What is the IUPAC name of N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide?
The IUPAC name of N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide (CID 120762537) is N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide is CS(=O)(=O)c1ccc(F)c(C/N=C(\Nc2ccccc2)N2CCCCC2)c1.
What is the InChIKey of N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide?
The InChIKey is VQMNHTUXDADIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c1-27(25,26)18-10-11-19(21)16(14-18)15-22-20(24-12-6-3-7-13-24)23-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,22,23).
What are the key properties of N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide?
N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide has a molecular weight of 389.50 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide is sourced from PubChem (CID 120762537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).