1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide

C21H21FN4O4S — CID 55461205

IUPAC1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)cc1
InChIInChI=1S/C21H21FN4O4S/c1-14-11-19(27)20(25-26(14)18-6-4-3-5-17(18)22)21(28)24-12-15-7-9-16(10-8-15)13-31(29,30)23-2/h3-11,23H,12-13H2,1-2H3,(H,24,28)
InChIKeySFZGFWGDJIWYQI-UHFFFAOYSA-N
MW444.49 g/mol
LogP1.66
Rot. Bonds7

About 1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide

1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide (PubChem CID 55461205) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide
PubChem CID55461205
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)cc1
InChIInChI=1S/C21H21FN4O4S/c1-14-11-19(27)20(25-26(14)18-6-4-3-5-17(18)22)21(28)24-12-15-7-9-16(10-8-15)13-31(29,30)23-2/h3-11,23H,12-13H2,1-2H3,(H,24,28)
InChIKeySFZGFWGDJIWYQI-UHFFFAOYSA-N
XLogP1.66
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide (CID 55461205) is 1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide is CNS(=O)(=O)Cc1ccc(CNC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide?
The InChIKey is SFZGFWGDJIWYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-14-11-19(27)20(25-26(14)18-6-4-3-5-17(18)22)21(28)24-12-15-7-9-16(10-8-15)13-31(29,30)23-2/h3-11,23H,12-13H2,1-2H3,(H,24,28).
What are the key properties of 1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide?
1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55461205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).