[1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine

C21H24FN2O4S+ — CID 22663530

IUPAC[1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2ccc(Oc3c(F)cccc3OC)cc2)CC=CC=C1CN
InChIInChI=1S/C21H24FN2O4S/c1-3-29(25,26)24(14-5-4-7-17(24)15-23)16-10-12-18(13-11-16)28-21-19(22)8-6-9-20(21)27-2/h4-13H,3,14-15,23H2,1-2H3/q+1
InChIKeyPPZPOFKODQDDPI-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.70
Rot. Bonds7

About [1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine

[1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine (PubChem CID 22663530) has the molecular formula C21H24FN2O4S+ and a molecular weight of 419.50 g/mol. Its IUPAC name is [1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine.

Molecular Properties

Compound Name[1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine
PubChem CID22663530
Molecular FormulaC21H24FN2O4S+
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2ccc(Oc3c(F)cccc3OC)cc2)CC=CC=C1CN
InChIInChI=1S/C21H24FN2O4S/c1-3-29(25,26)24(14-5-4-7-17(24)15-23)16-10-12-18(13-11-16)28-21-19(22)8-6-9-20(21)27-2/h4-13H,3,14-15,23H2,1-2H3/q+1
InChIKeyPPZPOFKODQDDPI-UHFFFAOYSA-N
XLogP3.70
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine?
The IUPAC name of [1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine (CID 22663530) is [1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine.
What is the SMILES notation for [1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine?
The canonical SMILES for [1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine is CCS(=O)(=O)[N+]1(c2ccc(Oc3c(F)cccc3OC)cc2)CC=CC=C1CN.
What is the InChIKey of [1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine?
The InChIKey is PPZPOFKODQDDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2O4S/c1-3-29(25,26)24(14-5-4-7-17(24)15-23)16-10-12-18(13-11-16)28-21-19(22)8-6-9-20(21)27-2/h4-13H,3,14-15,23H2,1-2H3/q+1.
What are the key properties of [1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine?
[1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine has a molecular weight of 419.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfonyl-1-[4-(2-fluoro-6-methoxyphenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine is sourced from PubChem (CID 22663530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).