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

C19H19F2N2O3S+ — CID 22663592

IUPAC[1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
SMILESCS(=O)(=O)[N+]1(c2ccc(Oc3ccc(F)cc3F)cc2)C=C(CN)C=CC1
InChIInChI=1S/C19H19F2N2O3S/c1-27(24,25)23(10-2-3-14(12-22)13-23)16-5-7-17(8-6-16)26-19-9-4-15(20)11-18(19)21/h2-9,11,13H,10,12,22H2,1H3/q+1
InChIKeyLVDQZVYBXILHCW-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.44
Rot. Bonds5

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

[1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663592) has the molecular formula C19H19F2N2O3S+ and a molecular weight of 393.44 g/mol. Its IUPAC name is [1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663592
Molecular FormulaC19H19F2N2O3S+
Molecular Weight393.44 g/mol
Exact Mass393.11
IUPAC Name[1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
SMILESCS(=O)(=O)[N+]1(c2ccc(Oc3ccc(F)cc3F)cc2)C=C(CN)C=CC1
InChIInChI=1S/C19H19F2N2O3S/c1-27(24,25)23(10-2-3-14(12-22)13-23)16-5-7-17(8-6-16)26-19-9-4-15(20)11-18(19)21/h2-9,11,13H,10,12,22H2,1H3/q+1
InChIKeyLVDQZVYBXILHCW-UHFFFAOYSA-N
XLogP3.44
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.44
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-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine (CID 22663592) is [1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine is CS(=O)(=O)[N+]1(c2ccc(Oc3ccc(F)cc3F)cc2)C=C(CN)C=CC1.
What is the InChIKey of [1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is LVDQZVYBXILHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N2O3S/c1-27(24,25)23(10-2-3-14(12-22)13-23)16-5-7-17(8-6-16)26-19-9-4-15(20)11-18(19)21/h2-9,11,13H,10,12,22H2,1H3/q+1.
What are the key properties of [1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
[1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 393.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,4-difluorophenoxy)phenyl]-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).