3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one

C22H19FN4O5S — CID 59139172

IUPAC3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccn4)cc3oc2=O)c1F
InChIInChI=1S/C22H19FN4O5S/c1-13-16-7-6-15(31-19-5-3-4-9-25-19)12-18(16)32-22(28)17(13)11-14-8-10-26-21(20(14)23)27-33(29,30)24-2/h3-10,12,24H,11H2,1-2H3,(H,26,27)
InChIKeyGETITGUMUDFBSL-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.29
Rot. Bonds7

About 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one

3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one (PubChem CID 59139172) has the molecular formula C22H19FN4O5S and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one
PubChem CID59139172
Molecular FormulaC22H19FN4O5S
Molecular Weight470.48 g/mol
Exact Mass470.11
IUPAC Name3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccn4)cc3oc2=O)c1F
InChIInChI=1S/C22H19FN4O5S/c1-13-16-7-6-15(31-19-5-3-4-9-25-19)12-18(16)32-22(28)17(13)11-14-8-10-26-21(20(14)23)27-33(29,30)24-2/h3-10,12,24H,11H2,1-2H3,(H,26,27)
InChIKeyGETITGUMUDFBSL-UHFFFAOYSA-N
XLogP3.29
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one?
The IUPAC name of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one (CID 59139172) is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one.
What is the SMILES notation for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one?
The canonical SMILES for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one is CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccn4)cc3oc2=O)c1F.
What is the InChIKey of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one?
The InChIKey is GETITGUMUDFBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5S/c1-13-16-7-6-15(31-19-5-3-4-9-25-19)12-18(16)32-22(28)17(13)11-14-8-10-26-21(20(14)23)27-33(29,30)24-2/h3-10,12,24H,11H2,1-2H3,(H,26,27).
What are the key properties of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one?
3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one has a molecular weight of 470.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one is sourced from PubChem (CID 59139172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).