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

C17H20N4O7S — CID 2100890

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H20N4O7S/c1-3-21(4-2)29(26,27)12-7-5-11(6-8-12)19-14(22)10-28-16(24)13-9-18-17(25)20-15(13)23/h5-9H,3-4,10H2,1-2H3,(H,19,22)(H2,18,20,23,25)
InChIKeyWTNHGANYVLQYHD-UHFFFAOYSA-N
MW424.44 g/mol
LogP-0.11
Rot. Bonds8

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

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 2100890) has the molecular formula C17H20N4O7S and a molecular weight of 424.44 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID2100890
Molecular FormulaC17H20N4O7S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H20N4O7S/c1-3-21(4-2)29(26,27)12-7-5-11(6-8-12)19-14(22)10-28-16(24)13-9-18-17(25)20-15(13)23/h5-9H,3-4,10H2,1-2H3,(H,19,22)(H2,18,20,23,25)
InChIKeyWTNHGANYVLQYHD-UHFFFAOYSA-N
XLogP-0.11
TPSA158.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 5-0.11
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-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100676
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 4836476
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-[(4-Aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
CID 44579017
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 4569413
ethyl 6-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16247921
2-[(4-Aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
CID 44578873
2-[(4-Acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
CID 44579484

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 2100890) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is WTNHGANYVLQYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O7S/c1-3-21(4-2)29(26,27)12-7-5-11(6-8-12)19-14(22)10-28-16(24)13-9-18-17(25)20-15(13)23/h5-9H,3-4,10H2,1-2H3,(H,19,22)(H2,18,20,23,25).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 424.44 g/mol, XLogP of -0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2100890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).