methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate

C18H17N3O5S — CID 71779509

IUPACmethyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H17N3O5S/c1-21-17(22)15-6-4-3-5-14(15)16(20-21)11-19-27(24,25)13-9-7-12(8-10-13)18(23)26-2/h3-10,19H,11H2,1-2H3
InChIKeyPGTJBUALDQGPQQ-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.20
Rot. Bonds5

About methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate

methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate (PubChem CID 71779509) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate
PubChem CID71779509
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Namemethyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H17N3O5S/c1-21-17(22)15-6-4-3-5-14(15)16(20-21)11-19-27(24,25)13-9-7-12(8-10-13)18(23)26-2/h3-10,19H,11H2,1-2H3
InChIKeyPGTJBUALDQGPQQ-UHFFFAOYSA-N
XLogP1.20
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate with MolForge

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Related Compounds

[3-(Dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2479464
Methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate
CID 4998549
Ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate
CID 3324462
5-fluoro-2-methoxy-N-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzenesulfonamide
CID 71779499
[3-(Dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 4541425
ethyl 4-(N-(2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl)sulfamoyl)benzoate
CID 18569785
methyl 3-(N-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)sulfamoyl)thiophene-2-carboxylate
CID 71779507
Methyl 4-(((3-cyclopentyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)carbamoyl)benzoate
CID 71779523
ethyl 4-(N-(2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)ethyl)sulfamoyl)benzoate
CID 41241447
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate (CID 71779509) is methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCc2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate?
The InChIKey is PGTJBUALDQGPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-21-17(22)15-6-4-3-5-14(15)16(20-21)11-19-27(24,25)13-9-7-12(8-10-13)18(23)26-2/h3-10,19H,11H2,1-2H3.
What are the key properties of methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate?
methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate has a molecular weight of 387.42 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]benzoate is sourced from PubChem (CID 71779509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).