[1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine

C21H24FN2O3S+ — CID 22663616

IUPAC[1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(F)cc3C)c2)C=C(CN)C=CC1
InChIInChI=1S/C21H24FN2O3S/c1-3-28(25,26)24(11-5-6-17(14-23)15-24)19-7-4-8-20(13-19)27-21-10-9-18(22)12-16(21)2/h4-10,12-13,15H,3,11,14,23H2,1-2H3/q+1
InChIKeyOAXQBBYNHBZXTA-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.00
Rot. Bonds6

About [1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine

[1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663616) has the molecular formula C21H24FN2O3S+ and a molecular weight of 403.50 g/mol. Its IUPAC name is [1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663616
Molecular FormulaC21H24FN2O3S+
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(F)cc3C)c2)C=C(CN)C=CC1
InChIInChI=1S/C21H24FN2O3S/c1-3-28(25,26)24(11-5-6-17(14-23)15-24)19-7-4-8-20(13-19)27-21-10-9-18(22)12-16(21)2/h4-10,12-13,15H,3,11,14,23H2,1-2H3/q+1
InChIKeyOAXQBBYNHBZXTA-UHFFFAOYSA-N
XLogP4.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine (CID 22663616) is [1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine is CCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(F)cc3C)c2)C=C(CN)C=CC1.
What is the InChIKey of [1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is OAXQBBYNHBZXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2O3S/c1-3-28(25,26)24(11-5-6-17(14-23)15-24)19-7-4-8-20(13-19)27-21-10-9-18(22)12-16(21)2/h4-10,12-13,15H,3,11,14,23H2,1-2H3/q+1.
What are the key properties of [1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
[1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 403.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfonyl-1-[3-(4-fluoro-2-methylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).