ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate

C18H16N4O6S — CID 2098002

IUPACethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H16N4O6S/c1-2-28-18(25)11-7-9-12(10-8-11)29(26,27)22-21-17(24)15-13-5-3-4-6-14(13)16(23)20-19-15/h3-10,22H,2H2,1H3,(H,20,23)(H,21,24)
InChIKeyQBRHYGQFXURECO-UHFFFAOYSA-N
MW416.42 g/mol
LogP0.72
Rot. Bonds6

About ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate

ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate (PubChem CID 2098002) has the molecular formula C18H16N4O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate
PubChem CID2098002
Molecular FormulaC18H16N4O6S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Nameethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H16N4O6S/c1-2-28-18(25)11-7-9-12(10-8-11)29(26,27)22-21-17(24)15-13-5-3-4-6-14(13)16(23)20-19-15/h3-10,22H,2H2,1H3,(H,20,23)(H,21,24)
InChIKeyQBRHYGQFXURECO-UHFFFAOYSA-N
XLogP0.72
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 50.72
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 ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate (CID 2098002) is ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
The InChIKey is QBRHYGQFXURECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S/c1-2-28-18(25)11-7-9-12(10-8-11)29(26,27)22-21-17(24)15-13-5-3-4-6-14(13)16(23)20-19-15/h3-10,22H,2H2,1H3,(H,20,23)(H,21,24).
What are the key properties of ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate has a molecular weight of 416.42 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate is sourced from PubChem (CID 2098002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).