ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate

C16H18N4O8S — CID 155516463

IUPACethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)cc1
InChIInChI=1S/C16H18N4O8S/c1-4-27-14(21)10-5-7-11(8-6-10)28-29(23,24)20-16(22)19-15-17-12(25-2)9-13(18-15)26-3/h5-9H,4H2,1-3H3,(H2,17,18,19,20,22)
InChIKeyYCENOUVIETYEFF-UHFFFAOYSA-N
MW426.41 g/mol
LogP1.12
Rot. Bonds8

About ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate

ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate (PubChem CID 155516463) has the molecular formula C16H18N4O8S and a molecular weight of 426.41 g/mol. Its IUPAC name is ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
PubChem CID155516463
Molecular FormulaC16H18N4O8S
Molecular Weight426.41 g/mol
Exact Mass426.08
IUPAC Nameethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)cc1
InChIInChI=1S/C16H18N4O8S/c1-4-27-14(21)10-5-7-11(8-6-10)28-29(23,24)20-16(22)19-15-17-12(25-2)9-13(18-15)26-3/h5-9H,4H2,1-3H3,(H2,17,18,19,20,22)
InChIKeyYCENOUVIETYEFF-UHFFFAOYSA-N
XLogP1.12
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate 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

Bensulfuron-methyl
CID 54960
4-Methylphenyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
CID 1020609
[2-[(4,6-Dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2570985
Sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
CID 155510733
Sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
CID 155512692
Sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-methoxycarbonylphenoxy)sulfonylazanide
CID 155516378
Sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
CID 155517707
Sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
CID 155519314
Sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
CID 155520517
Sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
CID 155524216
Sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
CID 155526313
Sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
CID 155526522

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The IUPAC name of ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate (CID 155516463) is ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate.
What is the SMILES notation for ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The canonical SMILES for ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate is CCOC(=O)c1ccc(OS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)cc1.
What is the InChIKey of ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The InChIKey is YCENOUVIETYEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O8S/c1-4-27-14(21)10-5-7-11(8-6-10)28-29(23,24)20-16(22)19-15-17-12(25-2)9-13(18-15)26-3/h5-9H,4H2,1-3H3,(H2,17,18,19,20,22).
What are the key properties of ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate has a molecular weight of 426.41 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate is sourced from PubChem (CID 155516463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).