4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide

C22H16FN5O4S — CID 5099143

IUPAC4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1ccc(F)cc1
InChIInChI=1S/C22H16FN5O4S/c23-17-6-2-16(3-7-17)21(29)27-26-14-18-8-11-20(32-18)15-4-9-19(10-5-15)33(30,31)28-22-24-12-1-13-25-22/h1-14H,(H,27,29)(H,24,25,28)
InChIKeyGELDFENMDYULHO-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.44
Rot. Bonds7

About 4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide

4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide (PubChem CID 5099143) has the molecular formula C22H16FN5O4S and a molecular weight of 465.47 g/mol. Its IUPAC name is 4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide
PubChem CID5099143
Molecular FormulaC22H16FN5O4S
Molecular Weight465.47 g/mol
Exact Mass465.09
IUPAC Name4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1ccc(F)cc1
InChIInChI=1S/C22H16FN5O4S/c23-17-6-2-16(3-7-17)21(29)27-26-14-18-8-11-20(32-18)15-4-9-19(10-5-15)33(30,31)28-22-24-12-1-13-25-22/h1-14H,(H,27,29)(H,24,25,28)
InChIKeyGELDFENMDYULHO-UHFFFAOYSA-N
XLogP3.44
TPSA126.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide (CID 5099143) is 4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide is O=C(NN=Cc1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide?
The InChIKey is GELDFENMDYULHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O4S/c23-17-6-2-16(3-7-17)21(29)27-26-14-18-8-11-20(32-18)15-4-9-19(10-5-15)33(30,31)28-22-24-12-1-13-25-22/h1-14H,(H,27,29)(H,24,25,28).
What are the key properties of 4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide?
4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide has a molecular weight of 465.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 5099143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).