methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate

C15H19N5O6S — CID 67914206

IUPACmethyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)NC1N=C(OC)N=C(C)N1C
InChIInChI=1S/C15H19N5O6S/c1-9-16-15(26-4)18-13(20(9)2)17-14(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8,13H,1-4H3,(H2,17,19,22)
InChIKeyHJUGTGNDACNUIT-UHFFFAOYSA-N
MW397.41 g/mol
LogP0.11
Rot. Bonds4

About methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate

methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 67914206) has the molecular formula C15H19N5O6S and a molecular weight of 397.41 g/mol. Its IUPAC name is methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID67914206
Molecular FormulaC15H19N5O6S
Molecular Weight397.41 g/mol
Exact Mass397.11
IUPAC Namemethyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)NC1N=C(OC)N=C(C)N1C
InChIInChI=1S/C15H19N5O6S/c1-9-16-15(26-4)18-13(20(9)2)17-14(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8,13H,1-4H3,(H2,17,19,22)
InChIKeyHJUGTGNDACNUIT-UHFFFAOYSA-N
XLogP0.11
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate with MolForge

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Related Compounds

methyl 2-[(2-carbamoylphenyl)carbamoylsulfamoyl]benzoate
CID 110190793
methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 19812309
methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate
CID 13176579
methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate
CID 13176760
methyl 2-[(2-aminoacetyl)sulfamoyl]benzoate
CID 68846024
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid
CID 70570711
2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 70130344
4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 101190058
methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate
CID 70444923
methyl 2-(aminomethylsulfonyl)benzoate
CID 71067036
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate (CID 67914206) is methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)NC1N=C(OC)N=C(C)N1C.
What is the InChIKey of methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is HJUGTGNDACNUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O6S/c1-9-16-15(26-4)18-13(20(9)2)17-14(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8,13H,1-4H3,(H2,17,19,22).
What are the key properties of methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 397.41 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 67914206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).