[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate

C21H18Cl2N4O7S — CID 25037336

IUPAC[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
SMILESCn1c(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)cc(=O)n(C)c1=O
InChIInChI=1S/C21H18Cl2N4O7S/c1-26-17(10-19(29)27(2)21(26)31)24-18(28)11-34-20(30)15-9-14(7-8-16(15)23)35(32,33)25-13-5-3-12(22)4-6-13/h3-10,25H,11H2,1-2H3,(H,24,28)
InChIKeyWMYRGQFDQMIWSL-UHFFFAOYSA-N
MW541.37 g/mol
LogP1.99
Rot. Bonds7

About [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate (PubChem CID 25037336) has the molecular formula C21H18Cl2N4O7S and a molecular weight of 541.37 g/mol. Its IUPAC name is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
PubChem CID25037336
Molecular FormulaC21H18Cl2N4O7S
Molecular Weight541.37 g/mol
Exact Mass540.03
IUPAC Name[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
SMILESCn1c(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)cc(=O)n(C)c1=O
InChIInChI=1S/C21H18Cl2N4O7S/c1-26-17(10-19(29)27(2)21(26)31)24-18(28)11-34-20(30)15-9-14(7-8-16(15)23)35(32,33)25-13-5-3-12(22)4-6-13/h3-10,25H,11H2,1-2H3,(H,24,28)
InChIKeyWMYRGQFDQMIWSL-UHFFFAOYSA-N
XLogP1.99
TPSA145.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate
CID 25038221
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 3499392
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25041472
[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 2366758
[2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 42963968
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 25041525
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 23991410
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 23876219
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 2642596
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate
CID 23907176
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-anilinobenzoate
CID 23884247
(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 16560895

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate (CID 25037336) is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate is Cn1c(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)cc(=O)n(C)c1=O.
What is the InChIKey of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate?
The InChIKey is WMYRGQFDQMIWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O7S/c1-26-17(10-19(29)27(2)21(26)31)24-18(28)11-34-20(30)15-9-14(7-8-16(15)23)35(32,33)25-13-5-3-12(22)4-6-13/h3-10,25H,11H2,1-2H3,(H,24,28).
What are the key properties of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate?
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate has a molecular weight of 541.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25037336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).