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

C20H15F3N4O5S — CID 1263826

IUPACmethyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H15F3N4O5S/c1-32-17(28)13-9-5-6-10-15(13)33(30,31)27-19(29)26-18-24-14(12-7-3-2-4-8-12)11-16(25-18)20(21,22)23/h2-11H,1H3,(H2,24,25,26,27,29)
InChIKeyFIMAAXNXXKJLMV-UHFFFAOYSA-N
MW480.42 g/mol
LogP3.46
Rot. Bonds5

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

methyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate (PubChem CID 1263826) has the molecular formula C20H15F3N4O5S and a molecular weight of 480.42 g/mol. Its IUPAC name is methyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
PubChem CID1263826
Molecular FormulaC20H15F3N4O5S
Molecular Weight480.42 g/mol
Exact Mass480.07
IUPAC Namemethyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H15F3N4O5S/c1-32-17(28)13-9-5-6-10-15(13)33(30,31)27-19(29)26-18-24-14(12-7-3-2-4-8-12)11-16(25-18)20(21,22)23/h2-11H,1H3,(H2,24,25,26,27,29)
InChIKeyFIMAAXNXXKJLMV-UHFFFAOYSA-N
XLogP3.46
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate (CID 1263826) is methyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The InChIKey is FIMAAXNXXKJLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O5S/c1-32-17(28)13-9-5-6-10-15(13)33(30,31)27-19(29)26-18-24-14(12-7-3-2-4-8-12)11-16(25-18)20(21,22)23/h2-11H,1H3,(H2,24,25,26,27,29).
What are the key properties of methyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
methyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate has a molecular weight of 480.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 1263826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).