methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate

C13H13F2N5O6S — CID 70444923

IUPACmethyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)n(C)n1
InChIInChI=1S/C13H13F2N5O6S/c1-20-13(26-10(14)15)17-11(18-20)16-12(22)19-27(23,24)8-6-4-3-5-7(8)9(21)25-2/h3-6,10H,1-2H3,(H2,16,18,19,22)
InChIKeyALSOFJIFTMEDFL-UHFFFAOYSA-N
MW405.34 g/mol
LogP0.71
Rot. Bonds6

About methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate

methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate (PubChem CID 70444923) has the molecular formula C13H13F2N5O6S and a molecular weight of 405.34 g/mol. Its IUPAC name is methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate
PubChem CID70444923
Molecular FormulaC13H13F2N5O6S
Molecular Weight405.34 g/mol
Exact Mass405.06
IUPAC Namemethyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)n(C)n1
InChIInChI=1S/C13H13F2N5O6S/c1-20-13(26-10(14)15)17-11(18-20)16-12(22)19-27(23,24)8-6-4-3-5-7(8)9(21)25-2/h3-6,10H,1-2H3,(H2,16,18,19,22)
InChIKeyALSOFJIFTMEDFL-UHFFFAOYSA-N
XLogP0.71
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate (CID 70444923) is methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)n(C)n1.
What is the InChIKey of methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate?
The InChIKey is ALSOFJIFTMEDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N5O6S/c1-20-13(26-10(14)15)17-11(18-20)16-12(22)19-27(23,24)8-6-4-3-5-7(8)9(21)25-2/h3-6,10H,1-2H3,(H2,16,18,19,22).
What are the key properties of methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate?
methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate has a molecular weight of 405.34 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 70444923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).