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

C22H18F2N4O5S — CID 169262739

IUPAC3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
SMILESCNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F
InChIInChI=1S/C22H18F2N4O5S/c1-12-15-6-5-14(32-21-17(23)4-3-8-27-21)11-18(15)33-22(29)16(12)10-13-7-9-26-20(19(13)24)28-34(30,31)25-2/h3-9,11,25H,10H2,1-2H3,(H,26,28)
InChIKeyYQSZJOABXRROQR-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.43
Rot. Bonds7

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

3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one (PubChem CID 169262739) has the molecular formula C22H18F2N4O5S and a molecular weight of 488.47 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
PubChem CID169262739
Molecular FormulaC22H18F2N4O5S
Molecular Weight488.47 g/mol
Exact Mass488.10
IUPAC Name3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
SMILESCNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F
InChIInChI=1S/C22H18F2N4O5S/c1-12-15-6-5-14(32-21-17(23)4-3-8-27-21)11-18(15)33-22(29)16(12)10-13-7-9-26-20(19(13)24)28-34(30,31)25-2/h3-9,11,25H,10H2,1-2H3,(H,26,28)
InChIKeyYQSZJOABXRROQR-UHFFFAOYSA-N
XLogP3.43
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.43
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]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
The IUPAC name of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one (CID 169262739) is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
The canonical SMILES for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one is CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F.
What is the InChIKey of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
The InChIKey is YQSZJOABXRROQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O5S/c1-12-15-6-5-14(32-21-17(23)4-3-8-27-21)11-18(15)33-22(29)16(12)10-13-7-9-26-20(19(13)24)28-34(30,31)25-2/h3-9,11,25H,10H2,1-2H3,(H,26,28).
What are the key properties of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one has a molecular weight of 488.47 g/mol, XLogP of 3.43, 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]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one is sourced from PubChem (CID 169262739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).