propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate

C16H17BrN4O7S — CID 155546841

IUPACpropyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
SMILESCCCOC(=O)c1ccccc1OS(=O)(=O)NC(=O)Nc1nc(Br)cc(OC)n1
InChIInChI=1S/C16H17BrN4O7S/c1-3-8-27-14(22)10-6-4-5-7-11(10)28-29(24,25)21-16(23)20-15-18-12(17)9-13(19-15)26-2/h4-7,9H,3,8H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyZKABBKDZOORHGE-UHFFFAOYSA-N
MW489.30 g/mol
LogP2.26
Rot. Bonds8

About propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate

propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate (PubChem CID 155546841) has the molecular formula C16H17BrN4O7S and a molecular weight of 489.30 g/mol. Its IUPAC name is propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate.

Molecular Properties

Compound Namepropyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
PubChem CID155546841
Molecular FormulaC16H17BrN4O7S
Molecular Weight489.30 g/mol
Exact Mass488.00
IUPAC Namepropyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
SMILESCCCOC(=O)c1ccccc1OS(=O)(=O)NC(=O)Nc1nc(Br)cc(OC)n1
InChIInChI=1S/C16H17BrN4O7S/c1-3-8-27-14(22)10-6-4-5-7-11(10)28-29(24,25)21-16(23)20-15-18-12(17)9-13(19-15)26-2/h4-7,9H,3,8H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyZKABBKDZOORHGE-UHFFFAOYSA-N
XLogP2.26
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate with MolForge

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Related Compounds

2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 15616174
phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155521795
[2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate
CID 155547539
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
CID 155567264
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641
sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
CID 155526522
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 19418318
ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
CID 54536768
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methoxypyrazole-4-carboxylate
CID 139620302
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea
CID 13472956

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The IUPAC name of propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate (CID 155546841) is propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate.
What is the SMILES notation for propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The canonical SMILES for propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate is CCCOC(=O)c1ccccc1OS(=O)(=O)NC(=O)Nc1nc(Br)cc(OC)n1.
What is the InChIKey of propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The InChIKey is ZKABBKDZOORHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O7S/c1-3-8-27-14(22)10-6-4-5-7-11(10)28-29(24,25)21-16(23)20-15-18-12(17)9-13(19-15)26-2/h4-7,9H,3,8H2,1-2H3,(H2,18,19,20,21,23).
What are the key properties of propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate has a molecular weight of 489.30 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate is sourced from PubChem (CID 155546841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).