[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C20H20N4O6S — CID 16509771

IUPAC[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H20N4O6S/c1-23(2)31(28,29)14-10-8-13(9-11-14)21-17(25)12-30-20(27)18-15-6-4-5-7-16(15)19(26)24(3)22-18/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyLKUDHTCWGGZVBZ-UHFFFAOYSA-N
MW444.47 g/mol
LogP0.98
Rot. Bonds6

About [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 16509771) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID16509771
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H20N4O6S/c1-23(2)31(28,29)14-10-8-13(9-11-14)21-17(25)12-30-20(27)18-15-6-4-5-7-16(15)19(26)24(3)22-18/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyLKUDHTCWGGZVBZ-UHFFFAOYSA-N
XLogP0.98
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2085892
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325445
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2483673
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387383
[2-oxo-2-(4-phenylanilino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602433
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8838732
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508965
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18201559

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 16509771) is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is LKUDHTCWGGZVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-23(2)31(28,29)14-10-8-13(9-11-14)21-17(25)12-30-20(27)18-15-6-4-5-7-16(15)19(26)24(3)22-18/h4-11H,12H2,1-3H3,(H,21,25).
What are the key properties of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 16509771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).