[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C21H22N4O7S — CID 5110548

IUPAC[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O7S/c1-24(2)33(29,30)13-9-10-17(31-4)16(11-13)22-18(26)12-32-21(28)19-14-7-5-6-8-15(14)20(27)25(3)23-19/h5-11H,12H2,1-4H3,(H,22,26)
InChIKeyCQLVZKGTFDQTCI-UHFFFAOYSA-N
MW474.50 g/mol
LogP0.99
Rot. Bonds7

About [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 5110548) has the molecular formula C21H22N4O7S and a molecular weight of 474.50 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID5110548
Molecular FormulaC21H22N4O7S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O7S/c1-24(2)33(29,30)13-9-10-17(31-4)16(11-13)22-18(26)12-32-21(28)19-14-7-5-6-8-15(14)20(27)25(3)23-19/h5-11H,12H2,1-4H3,(H,22,26)
InChIKeyCQLVZKGTFDQTCI-UHFFFAOYSA-N
XLogP0.99
TPSA136.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 139033920
3-[2-(4-Methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4317858
N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4842619
N-(5-(azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 16296311
N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 139033918
N-[5-(azocan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 145946047
[2-(3-Methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4832415
[2-Oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 5213136
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509818
N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 155520965
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2397959

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 5110548) is [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is CQLVZKGTFDQTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7S/c1-24(2)33(29,30)13-9-10-17(31-4)16(11-13)22-18(26)12-32-21(28)19-14-7-5-6-8-15(14)20(27)25(3)23-19/h5-11H,12H2,1-4H3,(H,22,26).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 474.50 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 5110548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).