methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

C14H13BrN4O6S — CID 71596056

IUPACmethyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)NC(=O)Nc2nccc(OC)n2)c1
InChIInChI=1S/C14H13BrN4O6S/c1-24-11-5-6-16-13(17-11)18-14(21)19-26(22,23)10-7-8(12(20)25-2)3-4-9(10)15/h3-7H,1-2H3,(H2,16,17,18,19,21)
InChIKeyWQFMFGAKNGWROT-UHFFFAOYSA-N
MW445.25 g/mol
LogP1.54
Rot. Bonds5

About methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596056) has the molecular formula C14H13BrN4O6S and a molecular weight of 445.25 g/mol. Its IUPAC name is methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596056
Molecular FormulaC14H13BrN4O6S
Molecular Weight445.25 g/mol
Exact Mass443.97
IUPAC Namemethyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)NC(=O)Nc2nccc(OC)n2)c1
InChIInChI=1S/C14H13BrN4O6S/c1-24-11-5-6-16-13(17-11)18-14(21)19-26(22,23)10-7-8(12(20)25-2)3-4-9(10)15/h3-7H,1-2H3,(H2,16,17,18,19,21)
InChIKeyWQFMFGAKNGWROT-UHFFFAOYSA-N
XLogP1.54
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596056) is methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccc(Br)c(S(=O)(=O)NC(=O)Nc2nccc(OC)n2)c1.
What is the InChIKey of methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is WQFMFGAKNGWROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O6S/c1-24-11-5-6-16-13(17-11)18-14(21)19-26(22,23)10-7-8(12(20)25-2)3-4-9(10)15/h3-7H,1-2H3,(H2,16,17,18,19,21).
What are the key properties of methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 445.25 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).