2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid

C19H17FN4O6S — CID 26949547

IUPAC2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid
SMILESCC(C)n1nc(C(=O)NNS(=O)(=O)c2ccc(F)c(C(=O)O)c2)c2ccccc2c1=O
InChIInChI=1S/C19H17FN4O6S/c1-10(2)24-18(26)13-6-4-3-5-12(13)16(22-24)17(25)21-23-31(29,30)11-7-8-15(20)14(9-11)19(27)28/h3-10,23H,1-2H3,(H,21,25)(H,27,28)
InChIKeyFJVKPHJAVKNARE-UHFFFAOYSA-N
MW448.43 g/mol
LogP1.44
Rot. Bonds6

About 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid

2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid (PubChem CID 26949547) has the molecular formula C19H17FN4O6S and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid
PubChem CID26949547
Molecular FormulaC19H17FN4O6S
Molecular Weight448.43 g/mol
Exact Mass448.09
IUPAC Name2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid
SMILESCC(C)n1nc(C(=O)NNS(=O)(=O)c2ccc(F)c(C(=O)O)c2)c2ccccc2c1=O
InChIInChI=1S/C19H17FN4O6S/c1-10(2)24-18(26)13-6-4-3-5-12(13)16(22-24)17(25)21-23-31(29,30)11-7-8-15(20)14(9-11)19(27)28/h3-10,23H,1-2H3,(H,21,25)(H,27,28)
InChIKeyFJVKPHJAVKNARE-UHFFFAOYSA-N
XLogP1.44
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid (CID 26949547) is 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid is CC(C)n1nc(C(=O)NNS(=O)(=O)c2ccc(F)c(C(=O)O)c2)c2ccccc2c1=O.
What is the InChIKey of 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid?
The InChIKey is FJVKPHJAVKNARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O6S/c1-10(2)24-18(26)13-6-4-3-5-12(13)16(22-24)17(25)21-23-31(29,30)11-7-8-15(20)14(9-11)19(27)28/h3-10,23H,1-2H3,(H,21,25)(H,27,28).
What are the key properties of 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid?
2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid has a molecular weight of 448.43 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid is sourced from PubChem (CID 26949547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).