3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one

C22H19FN4O5S — CID 24753878

IUPAC3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIInChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
InChIKeyXONVFTCAGXZIPY-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.29
Rot. Bonds7

About 3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one

3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one (PubChem CID 24753878) has the molecular formula C22H19FN4O5S and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one.

Molecular Properties

Compound Name3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
PubChem CID24753878
Molecular FormulaC22H19FN4O5S
Molecular Weight470.48 g/mol
Exact Mass470.11
IUPAC Name3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIInChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
InChIKeyXONVFTCAGXZIPY-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'}

Analyze 3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one 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 3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The IUPAC name of 3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one (CID 24753878) is 3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one.
What is the SMILES notation for 3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The canonical SMILES for 3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one is CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F.
What is the InChIKey of 3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The InChIKey is XONVFTCAGXZIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3.
What are the key properties of 3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-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-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one is sourced from PubChem (CID 24753878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).