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

C21H22F3N2O3S+ — CID 22663525

IUPAC[1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2ccc(Oc3ccccc3)c(C(F)(F)F)c2)C=C(CN)C=CC1
InChIInChI=1S/C21H22F3N2O3S/c1-2-30(27,28)26(12-6-7-16(14-25)15-26)17-10-11-20(19(13-17)21(22,23)24)29-18-8-4-3-5-9-18/h3-11,13,15H,2,12,14,25H2,1H3/q+1
InChIKeyIPMGIXCRZGGBDO-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.57
Rot. Bonds6

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

[1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663525) has the molecular formula C21H22F3N2O3S+ and a molecular weight of 439.48 g/mol. Its IUPAC name is [1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663525
Molecular FormulaC21H22F3N2O3S+
Molecular Weight439.48 g/mol
Exact Mass439.13
IUPAC Name[1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2ccc(Oc3ccccc3)c(C(F)(F)F)c2)C=C(CN)C=CC1
InChIInChI=1S/C21H22F3N2O3S/c1-2-30(27,28)26(12-6-7-16(14-25)15-26)17-10-11-20(19(13-17)21(22,23)24)29-18-8-4-3-5-9-18/h3-11,13,15H,2,12,14,25H2,1H3/q+1
InChIKeyIPMGIXCRZGGBDO-UHFFFAOYSA-N
XLogP4.57
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.57
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-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine (CID 22663525) is [1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine is CCS(=O)(=O)[N+]1(c2ccc(Oc3ccccc3)c(C(F)(F)F)c2)C=C(CN)C=CC1.
What is the InChIKey of [1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is IPMGIXCRZGGBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N2O3S/c1-2-30(27,28)26(12-6-7-16(14-25)15-26)17-10-11-20(19(13-17)21(22,23)24)29-18-8-4-3-5-9-18/h3-11,13,15H,2,12,14,25H2,1H3/q+1.
What are the key properties of [1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
[1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 439.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfonyl-1-[4-phenoxy-3-(trifluoromethyl)phenyl]-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).