phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate

C22H17FN2O4S — CID 18125524

IUPACphenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc3ccccc3c3ccccc23)c1
InChIInChI=1S/C22H17FN2O4S/c1-24-30(27,28)14-10-11-19(23)18(12-14)22(26)29-13-21-17-8-3-2-6-15(17)16-7-4-5-9-20(16)25-21/h2-12,24H,13H2,1H3
InChIKeyDJDFLNLLSZDOKH-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.79
Rot. Bonds5

About phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate

phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 18125524) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Namephenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID18125524
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Namephenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc3ccccc3c3ccccc23)c1
InChIInChI=1S/C22H17FN2O4S/c1-24-30(27,28)14-10-11-19(23)18(12-14)22(26)29-13-21-17-8-3-2-6-15(17)16-7-4-5-9-20(16)25-21/h2-12,24H,13H2,1H3
InChIKeyDJDFLNLLSZDOKH-UHFFFAOYSA-N
XLogP3.79
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate (CID 18125524) is phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc3ccccc3c3ccccc23)c1.
What is the InChIKey of phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is DJDFLNLLSZDOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c1-24-30(27,28)14-10-11-19(23)18(12-14)22(26)29-13-21-17-8-3-2-6-15(17)16-7-4-5-9-20(16)25-21/h2-12,24H,13H2,1H3.
What are the key properties of phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate?
phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 424.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-ylmethyl 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 18125524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).