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

C21H22F3N2O4S+ — CID 22663550

IUPAC[1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(OC(F)(F)F)cc3)c2)C=C(CN)C=CC1
InChIInChI=1S/C21H22F3N2O4S/c1-2-31(27,28)26(12-4-5-16(14-25)15-26)17-6-3-7-20(13-17)29-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,13,15H,2,12,14,25H2,1H3/q+1
InChIKeyPZMAUOYYTPJHDC-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.45
Rot. Bonds7

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

[1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663550) has the molecular formula C21H22F3N2O4S+ and a molecular weight of 455.48 g/mol. Its IUPAC name is [1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663550
Molecular FormulaC21H22F3N2O4S+
Molecular Weight455.48 g/mol
Exact Mass455.12
IUPAC Name[1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(OC(F)(F)F)cc3)c2)C=C(CN)C=CC1
InChIInChI=1S/C21H22F3N2O4S/c1-2-31(27,28)26(12-4-5-16(14-25)15-26)17-6-3-7-20(13-17)29-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,13,15H,2,12,14,25H2,1H3/q+1
InChIKeyPZMAUOYYTPJHDC-UHFFFAOYSA-N
XLogP4.45
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine (CID 22663550) is [1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine is CCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(OC(F)(F)F)cc3)c2)C=C(CN)C=CC1.
What is the InChIKey of [1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is PZMAUOYYTPJHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N2O4S/c1-2-31(27,28)26(12-4-5-16(14-25)15-26)17-6-3-7-20(13-17)29-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,13,15H,2,12,14,25H2,1H3/q+1.
What are the key properties of [1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
[1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 455.48 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfonyl-1-[3-[4-(trifluoromethoxy)phenoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).