methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate

C15H13F3N4O6S — CID 14773033

IUPACmethyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N4O6S/c1-27-11-7-10(15(16,17)18)19-13(20-11)21-14(24)22-29(25,26)9-6-4-3-5-8(9)12(23)28-2/h3-7H,1-2H3,(H2,19,20,21,22,24)
InChIKeyDJCFZEWIUMEXSA-UHFFFAOYSA-N
MW434.35 g/mol
LogP1.80
Rot. Bonds5

About methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate

methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate (PubChem CID 14773033) has the molecular formula C15H13F3N4O6S and a molecular weight of 434.35 g/mol. Its IUPAC name is methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
PubChem CID14773033
Molecular FormulaC15H13F3N4O6S
Molecular Weight434.35 g/mol
Exact Mass434.05
IUPAC Namemethyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N4O6S/c1-27-11-7-10(15(16,17)18)19-13(20-11)21-14(24)22-29(25,26)9-6-4-3-5-8(9)12(23)28-2/h3-7H,1-2H3,(H2,19,20,21,22,24)
InChIKeyDJCFZEWIUMEXSA-UHFFFAOYSA-N
XLogP1.80
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate (CID 14773033) is methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The InChIKey is DJCFZEWIUMEXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O6S/c1-27-11-7-10(15(16,17)18)19-13(20-11)21-14(24)22-29(25,26)9-6-4-3-5-8(9)12(23)28-2/h3-7H,1-2H3,(H2,19,20,21,22,24).
What are the key properties of methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate has a molecular weight of 434.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 14773033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).