ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate

C25H22N4O6S — CID 2405779

IUPACethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H22N4O6S/c1-2-35-25(32)18-12-14-19(15-13-18)36(33,34)28-26-23(30)22-20-10-6-7-11-21(20)24(31)29(27-22)16-17-8-4-3-5-9-17/h3-15,28H,2,16H2,1H3,(H,26,30)
InChIKeyHEPQXLHXOTVPGG-UHFFFAOYSA-N
MW506.54 g/mol
LogP2.24
Rot. Bonds8

About ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate

ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate (PubChem CID 2405779) has the molecular formula C25H22N4O6S and a molecular weight of 506.54 g/mol. Its IUPAC name is ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate
PubChem CID2405779
Molecular FormulaC25H22N4O6S
Molecular Weight506.54 g/mol
Exact Mass506.13
IUPAC Nameethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H22N4O6S/c1-2-35-25(32)18-12-14-19(15-13-18)36(33,34)28-26-23(30)22-20-10-6-7-11-21(20)24(31)29(27-22)16-17-8-4-3-5-9-17/h3-15,28H,2,16H2,1H3,(H,26,30)
InChIKeyHEPQXLHXOTVPGG-UHFFFAOYSA-N
XLogP2.24
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate (CID 2405779) is ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
The InChIKey is HEPQXLHXOTVPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6S/c1-2-35-25(32)18-12-14-19(15-13-18)36(33,34)28-26-23(30)22-20-10-6-7-11-21(20)24(31)29(27-22)16-17-8-4-3-5-9-17/h3-15,28H,2,16H2,1H3,(H,26,30).
What are the key properties of ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate has a molecular weight of 506.54 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate is sourced from PubChem (CID 2405779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).