methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate

C18H16N4O6S — CID 4998549

IUPACmethyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H16N4O6S/c1-22-17(24)12-8-4-3-7-11(12)15(20-22)16(23)19-21-29(26,27)14-10-6-5-9-13(14)18(25)28-2/h3-10,21H,1-2H3,(H,19,23)
InChIKeyXHEHKYYVGZGGJP-UHFFFAOYSA-N
MW416.42 g/mol
LogP0.34
Rot. Bonds5

About methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate

methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate (PubChem CID 4998549) has the molecular formula C18H16N4O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate
PubChem CID4998549
Molecular FormulaC18H16N4O6S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Namemethyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H16N4O6S/c1-22-17(24)12-8-4-3-7-11(12)15(20-22)16(23)19-21-29(26,27)14-10-6-5-9-13(14)18(25)28-2/h3-10,21H,1-2H3,(H,19,23)
InChIKeyXHEHKYYVGZGGJP-UHFFFAOYSA-N
XLogP0.34
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 50.34
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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Related Compounds

[3-(Dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2479464
Ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate
CID 3324462
[3-(Dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 4541425
methyl 4-(N-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)sulfamoyl)benzoate
CID 71779509
N'-(4-fluoro-2-methylphenyl)sulfonyl-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 24656388
2-Fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoic acid
CID 26949547
Methyl 4-fluoro-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]sulfamoyl]benzoate
CID 56092864
Methyl 4-fluoro-3-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]sulfamoyl]benzoate
CID 56093122
Methyl 4-fluoro-3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]benzoate
CID 56093144
ethyl 4-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]sulfamoyl]benzoate
CID 2098002
[3-(Dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 4794678
Ethyl 4-[[(3-benzyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate
CID 2405779

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate (CID 4998549) is methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
The InChIKey is XHEHKYYVGZGGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S/c1-22-17(24)12-8-4-3-7-11(12)15(20-22)16(23)19-21-29(26,27)14-10-6-5-9-13(14)18(25)28-2/h3-10,21H,1-2H3,(H,19,23).
What are the key properties of methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate?
methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate has a molecular weight of 416.42 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate is sourced from PubChem (CID 4998549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).