methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate

C15H14F2N4O7S — CID 508376

IUPACmethyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OCF)cc(OCF)n1
InChIInChI=1S/C15H14F2N4O7S/c1-26-13(22)9-4-2-3-5-10(9)29(24,25)21-15(23)20-14-18-11(27-7-16)6-12(19-14)28-8-17/h2-6H,7-8H2,1H3,(H2,18,19,20,21,23)
InChIKeyNPKIXUIJIVNVSU-UHFFFAOYSA-N
MW432.36 g/mol
LogP1.39
Rot. Bonds8

About methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate

methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate (PubChem CID 508376) has the molecular formula C15H14F2N4O7S and a molecular weight of 432.36 g/mol. Its IUPAC name is methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
PubChem CID508376
Molecular FormulaC15H14F2N4O7S
Molecular Weight432.36 g/mol
Exact Mass432.06
IUPAC Namemethyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OCF)cc(OCF)n1
InChIInChI=1S/C15H14F2N4O7S/c1-26-13(22)9-4-2-3-5-10(9)29(24,25)21-15(23)20-14-18-11(27-7-16)6-12(19-14)28-8-17/h2-6H,7-8H2,1H3,(H2,18,19,20,21,23)
InChIKeyNPKIXUIJIVNVSU-UHFFFAOYSA-N
XLogP1.39
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate (CID 508376) is methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OCF)cc(OCF)n1.
What is the InChIKey of methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The InChIKey is NPKIXUIJIVNVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O7S/c1-26-13(22)9-4-2-3-5-10(9)29(24,25)21-15(23)20-14-18-11(27-7-16)6-12(19-14)28-8-17/h2-6H,7-8H2,1H3,(H2,18,19,20,21,23).
What are the key properties of methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate has a molecular weight of 432.36 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 508376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).