[1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine

C22H25F2N2O2S+ — CID 22663729

IUPAC[1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(C(C)c2ccc(-c3ccc(F)cc3F)cc2)C=C(CN)C=CC1
InChIInChI=1S/C22H25F2N2O2S/c1-3-29(27,28)26(12-4-5-17(14-25)15-26)16(2)18-6-8-19(9-7-18)21-11-10-20(23)13-22(21)24/h4-11,13,15-16H,3,12,14,25H2,1-2H3/q+1
InChIKeyIOMIZEBLWZDYKT-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.27
Rot. Bonds6

About [1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine

[1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663729) has the molecular formula C22H25F2N2O2S+ and a molecular weight of 419.52 g/mol. Its IUPAC name is [1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663729
Molecular FormulaC22H25F2N2O2S+
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name[1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(C(C)c2ccc(-c3ccc(F)cc3F)cc2)C=C(CN)C=CC1
InChIInChI=1S/C22H25F2N2O2S/c1-3-29(27,28)26(12-4-5-17(14-25)15-26)16(2)18-6-8-19(9-7-18)21-11-10-20(23)13-22(21)24/h4-11,13,15-16H,3,12,14,25H2,1-2H3/q+1
InChIKeyIOMIZEBLWZDYKT-UHFFFAOYSA-N
XLogP4.27
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.27
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-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine (CID 22663729) is [1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine is CCS(=O)(=O)[N+]1(C(C)c2ccc(-c3ccc(F)cc3F)cc2)C=C(CN)C=CC1.
What is the InChIKey of [1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is IOMIZEBLWZDYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N2O2S/c1-3-29(27,28)26(12-4-5-17(14-25)15-26)16(2)18-6-8-19(9-7-18)21-11-10-20(23)13-22(21)24/h4-11,13,15-16H,3,12,14,25H2,1-2H3/q+1.
What are the key properties of [1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
[1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 419.52 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).