[2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium

C14H14FN3O4S — CID 169022959

IUPAC[2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium
SMILESCC(=O)N(c1ccc(S(C)(=O)=O)c(F)c1)c1cc([NH2+][O-])ccn1
InChIInChI=1S/C14H14FN3O4S/c1-9(19)18(14-7-10(17-20)5-6-16-14)11-3-4-13(12(15)8-11)23(2,21)22/h3-8H,17H2,1-2H3
InChIKeyBIOWKOWSIQZPRJ-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.00
Rot. Bonds4

About [2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium

[2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium (PubChem CID 169022959) has the molecular formula C14H14FN3O4S and a molecular weight of 339.35 g/mol. Its IUPAC name is [2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium.

Molecular Properties

Compound Name[2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium
PubChem CID169022959
Molecular FormulaC14H14FN3O4S
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC Name[2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium
SMILESCC(=O)N(c1ccc(S(C)(=O)=O)c(F)c1)c1cc([NH2+][O-])ccn1
InChIInChI=1S/C14H14FN3O4S/c1-9(19)18(14-7-10(17-20)5-6-16-14)11-3-4-13(12(15)8-11)23(2,21)22/h3-8H,17H2,1-2H3
InChIKeyBIOWKOWSIQZPRJ-UHFFFAOYSA-N
XLogP1.00
TPSA107.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium?
The IUPAC name of [2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium (CID 169022959) is [2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium.
What is the SMILES notation for [2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium?
The canonical SMILES for [2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium is CC(=O)N(c1ccc(S(C)(=O)=O)c(F)c1)c1cc([NH2+][O-])ccn1.
What is the InChIKey of [2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium?
The InChIKey is BIOWKOWSIQZPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S/c1-9(19)18(14-7-10(17-20)5-6-16-14)11-3-4-13(12(15)8-11)23(2,21)22/h3-8H,17H2,1-2H3.
What are the key properties of [2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium?
[2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium has a molecular weight of 339.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-fluoro-4-methylsulfonylanilino)-4-pyridinyl]-oxidoazanium is sourced from PubChem (CID 169022959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).