[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C21H22N4O6S — CID 16519944

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O6S/c1-13-8-9-14(32(29,30)25(2)3)10-17(13)22-19(26)12-31-20(27)11-18-15-6-4-5-7-16(15)21(28)24-23-18/h4-10H,11-12H2,1-3H3,(H,22,26)(H,24,28)
InChIKeyZMKXHQCHERTPOK-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.21
Rot. Bonds7

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 16519944) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID16519944
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O6S/c1-13-8-9-14(32(29,30)25(2)3)10-17(13)22-19(26)12-31-20(27)11-18-15-6-4-5-7-16(15)21(28)24-23-18/h4-10H,11-12H2,1-3H3,(H,22,26)(H,24,28)
InChIKeyZMKXHQCHERTPOK-UHFFFAOYSA-N
XLogP1.21
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 26978300
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251522
ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7251533
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251491
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251529
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489147
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-phenylacetamide
CID 7689071
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251278
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 71953474
N-(2-chloro-5-methylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 8002235
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789862

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 16519944) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is ZMKXHQCHERTPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-13-8-9-14(32(29,30)25(2)3)10-17(13)22-19(26)12-31-20(27)11-18-15-6-4-5-7-16(15)21(28)24-23-18/h4-10H,11-12H2,1-3H3,(H,22,26)(H,24,28).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 458.50 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 16519944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).