ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

C15H15BrN4O6S — CID 71545516

IUPACethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Br)cc(OC)n1
InChIInChI=1S/C15H15BrN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyQQBAXMXXYRSLPX-UHFFFAOYSA-N
MW459.28 g/mol
LogP1.93
Rot. Bonds6

About ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71545516) has the molecular formula C15H15BrN4O6S and a molecular weight of 459.28 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71545516
Molecular FormulaC15H15BrN4O6S
Molecular Weight459.28 g/mol
Exact Mass457.99
IUPAC Nameethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Br)cc(OC)n1
InChIInChI=1S/C15H15BrN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyQQBAXMXXYRSLPX-UHFFFAOYSA-N
XLogP1.93
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Chlorimuron-ethyl
CID 56160
Sulfometuron-methyl
CID 52997
Primisulfuron-methyl
CID 101525
Bensulfuron-methyl
CID 54960
Mesosulfuron-methyl
CID 11409499
Bensulfuron
CID 107828
Primisulfuron
CID 91774
Methyl 2-[(4-iodo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 13824466
Chlorimuron
CID 91762
Ethyl 2-[(4-iodo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 13824473
methyl 2-(N-(4-chloro-6-methoxypyrimidin-2-ylcarbamoyl)sulfamoyl)benzoate
CID 182917
2-Hydroxyethyl 2-[(4-chloro-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 13852485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71545516) is ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Br)cc(OC)n1.
What is the InChIKey of ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is QQBAXMXXYRSLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22).
What are the key properties of ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 459.28 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71545516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).