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

C13H13N5O5S — CID 19812309

IUPACmethyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1ncnc(C)n1
InChIInChI=1S/C13H13N5O5S/c1-8-14-7-15-12(16-8)17-13(20)18-24(21,22)10-6-4-3-5-9(10)11(19)23-2/h3-7H,1-2H3,(H2,14,15,16,17,18,20)
InChIKeyXJBMUHFCPILCRS-UHFFFAOYSA-N
MW351.34 g/mol
LogP0.48
Rot. Bonds4

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

methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 19812309) has the molecular formula C13H13N5O5S and a molecular weight of 351.34 g/mol. Its IUPAC name is methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID19812309
Molecular FormulaC13H13N5O5S
Molecular Weight351.34 g/mol
Exact Mass351.06
IUPAC Namemethyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1ncnc(C)n1
InChIInChI=1S/C13H13N5O5S/c1-8-14-7-15-12(16-8)17-13(20)18-24(21,22)10-6-4-3-5-9(10)11(19)23-2/h3-7H,1-2H3,(H2,14,15,16,17,18,20)
InChIKeyXJBMUHFCPILCRS-UHFFFAOYSA-N
XLogP0.48
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate
CID 13176579
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate
CID 13176760
methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 146679051
methyl 2-[(2-carbamoylphenyl)carbamoylsulfamoyl]benzoate
CID 110190793
methyl 2-[(2-aminoacetyl)sulfamoyl]benzoate
CID 68846024
CID 88509322
CID 88509322
4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 137481744
methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate
CID 70444923
2-[(4-methoxy-5-methylpyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide
CID 70594239
methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 2726827
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate (CID 19812309) is methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1ncnc(C)n1.
What is the InChIKey of methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is XJBMUHFCPILCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5S/c1-8-14-7-15-12(16-8)17-13(20)18-24(21,22)10-6-4-3-5-9(10)11(19)23-2/h3-7H,1-2H3,(H2,14,15,16,17,18,20).
What are the key properties of methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 351.34 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 19812309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).