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

C23H20FN3O5S — CID 90655797

IUPAC3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one
SMILESCNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccc4)cc3oc2=O)c1F
InChIInChI=1S/C23H20FN3O5S/c1-14-18-9-8-17(31-16-6-4-3-5-7-16)13-20(18)32-23(28)19(14)12-15-10-11-26-22(21(15)24)27-33(29,30)25-2/h3-11,13,25H,12H2,1-2H3,(H,26,27)
InChIKeyFXNBBQANCQCLGY-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.89
Rot. Bonds7

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

3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one (PubChem CID 90655797) has the molecular formula C23H20FN3O5S and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one
PubChem CID90655797
Molecular FormulaC23H20FN3O5S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC Name3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one
SMILESCNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccc4)cc3oc2=O)c1F
InChIInChI=1S/C23H20FN3O5S/c1-14-18-9-8-17(31-16-6-4-3-5-7-16)13-20(18)32-23(28)19(14)12-15-10-11-26-22(21(15)24)27-33(29,30)25-2/h3-11,13,25H,12H2,1-2H3,(H,26,27)
InChIKeyFXNBBQANCQCLGY-UHFFFAOYSA-N
XLogP3.89
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenoxychromen-2-one?
The IUPAC name of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one (CID 90655797) is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one.
What is the SMILES notation for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one?
The canonical SMILES for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one is CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccc4)cc3oc2=O)c1F.
What is the InChIKey of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one?
The InChIKey is FXNBBQANCQCLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O5S/c1-14-18-9-8-17(31-16-6-4-3-5-7-16)13-20(18)32-23(28)19(14)12-15-10-11-26-22(21(15)24)27-33(29,30)25-2/h3-11,13,25H,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one?
3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one has a molecular weight of 469.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one is sourced from PubChem (CID 90655797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).