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

C20H21F2N2O3S+ — CID 22663544

IUPAC[1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(F)cc3F)c2)C=C(CN)C=CC1
InChIInChI=1S/C20H21F2N2O3S/c1-2-28(25,26)24(10-4-5-15(13-23)14-24)17-6-3-7-18(12-17)27-20-9-8-16(21)11-19(20)22/h3-9,11-12,14H,2,10,13,23H2,1H3/q+1
InChIKeyOORSHLLOLSGPIQ-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.83
Rot. Bonds6

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

[1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663544) has the molecular formula C20H21F2N2O3S+ and a molecular weight of 407.46 g/mol. Its IUPAC name is [1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663544
Molecular FormulaC20H21F2N2O3S+
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name[1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(F)cc3F)c2)C=C(CN)C=CC1
InChIInChI=1S/C20H21F2N2O3S/c1-2-28(25,26)24(10-4-5-15(13-23)14-24)17-6-3-7-18(12-17)27-20-9-8-16(21)11-19(20)22/h3-9,11-12,14H,2,10,13,23H2,1H3/q+1
InChIKeyOORSHLLOLSGPIQ-UHFFFAOYSA-N
XLogP3.83
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.83
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-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine (CID 22663544) is [1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine is CCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(F)cc3F)c2)C=C(CN)C=CC1.
What is the InChIKey of [1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is OORSHLLOLSGPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N2O3S/c1-2-28(25,26)24(10-4-5-15(13-23)14-24)17-6-3-7-18(12-17)27-20-9-8-16(21)11-19(20)22/h3-9,11-12,14H,2,10,13,23H2,1H3/q+1.
What are the key properties of [1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
[1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 407.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,4-difluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).