[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

C15H16N4O7S — CID 4836476

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C15H16N4O7S/c1-19(2)27(24,25)10-5-3-4-9(6-10)17-12(20)8-26-14(22)11-7-16-15(23)18-13(11)21/h3-7H,8H2,1-2H3,(H,17,20)(H2,16,18,21,23)
InChIKeyZWKUNWXSPMQDAF-UHFFFAOYSA-N
MW396.38 g/mol
LogP-0.89
Rot. Bonds6

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 4836476) has the molecular formula C15H16N4O7S and a molecular weight of 396.38 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID4836476
Molecular FormulaC15H16N4O7S
Molecular Weight396.38 g/mol
Exact Mass396.07
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C15H16N4O7S/c1-19(2)27(24,25)10-5-3-4-9(6-10)17-12(20)8-26-14(22)11-7-16-15(23)18-13(11)21/h3-7H,8H2,1-2H3,(H,17,20)(H2,16,18,21,23)
InChIKeyZWKUNWXSPMQDAF-UHFFFAOYSA-N
XLogP-0.89
TPSA158.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2447912
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100885
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 3446135
(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100676
ethyl 6-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16338403
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2357903
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 3941378
2-[(3-Aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
CID 44579018
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100890
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 4569413
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 4836449
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 4836506

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 4836476) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is ZWKUNWXSPMQDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O7S/c1-19(2)27(24,25)10-5-3-4-9(6-10)17-12(20)8-26-14(22)11-7-16-15(23)18-13(11)21/h3-7H,8H2,1-2H3,(H,17,20)(H2,16,18,21,23).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 396.38 g/mol, XLogP of -0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4836476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).