[1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine

C21H24FN2O2S+ — CID 22663611

IUPAC[1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2ccc(C(F)c3ccccc3)cc2)C=C(CN)C=CC1
InChIInChI=1S/C21H24FN2O2S/c1-2-27(25,26)24(14-6-7-17(15-23)16-24)20-12-10-19(11-13-20)21(22)18-8-4-3-5-9-18/h3-13,16,21H,2,14-15,23H2,1H3/q+1
InChIKeyXBWZYVPECXCFRG-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.81
Rot. Bonds6

About [1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine

[1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663611) has the molecular formula C21H24FN2O2S+ and a molecular weight of 387.50 g/mol. Its IUPAC name is [1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663611
Molecular FormulaC21H24FN2O2S+
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2ccc(C(F)c3ccccc3)cc2)C=C(CN)C=CC1
InChIInChI=1S/C21H24FN2O2S/c1-2-27(25,26)24(14-6-7-17(15-23)16-24)20-12-10-19(11-13-20)21(22)18-8-4-3-5-9-18/h3-13,16,21H,2,14-15,23H2,1H3/q+1
InChIKeyXBWZYVPECXCFRG-UHFFFAOYSA-N
XLogP3.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine (CID 22663611) is [1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine is CCS(=O)(=O)[N+]1(c2ccc(C(F)c3ccccc3)cc2)C=C(CN)C=CC1.
What is the InChIKey of [1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is XBWZYVPECXCFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2O2S/c1-2-27(25,26)24(14-6-7-17(15-23)16-24)20-12-10-19(11-13-20)21(22)18-8-4-3-5-9-18/h3-13,16,21H,2,14-15,23H2,1H3/q+1.
What are the key properties of [1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
[1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 387.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfonyl-1-[4-[fluoro(phenyl)methyl]phenyl]-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).