methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate

C14H16N6O6S — CID 146679051

IUPACmethyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOc1nc(N)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1
InChIInChI=1S/C14H16N6O6S/c1-3-26-14-17-11(15)16-12(19-14)18-13(22)20-27(23,24)9-7-5-4-6-8(9)10(21)25-2/h4-7H,3H2,1-2H3,(H4,15,16,17,18,19,20,22)
InChIKeyRZYMBXHLIFSXMV-UHFFFAOYSA-N
MW396.39 g/mol
LogP0.15
Rot. Bonds6

About methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate

methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 146679051) has the molecular formula C14H16N6O6S and a molecular weight of 396.39 g/mol. Its IUPAC name is methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID146679051
Molecular FormulaC14H16N6O6S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Namemethyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOc1nc(N)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1
InChIInChI=1S/C14H16N6O6S/c1-3-26-14-17-11(15)16-12(19-14)18-13(22)20-27(23,24)9-7-5-4-6-8(9)10(21)25-2/h4-7H,3H2,1-2H3,(H4,15,16,17,18,19,20,22)
InChIKeyRZYMBXHLIFSXMV-UHFFFAOYSA-N
XLogP0.15
TPSA175.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate
CID 13176579
methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 19812309
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
1-(2-chlorophenyl)sulfonyl-3-(4-ethoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 1376682
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641
methyl 2-[(2-carbamoylphenyl)carbamoylsulfamoyl]benzoate
CID 110190793
sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 173335728
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-[(2-aminoacetyl)sulfamoyl]benzoate
CID 68846024
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 87076188
CID 88509322
CID 88509322
2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid
CID 66868244

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate (CID 146679051) is methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate is CCOc1nc(N)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1.
What is the InChIKey of methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is RZYMBXHLIFSXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O6S/c1-3-26-14-17-11(15)16-12(19-14)18-13(22)20-27(23,24)9-7-5-4-6-8(9)10(21)25-2/h4-7H,3H2,1-2H3,(H4,15,16,17,18,19,20,22).
What are the key properties of methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 396.39 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 146679051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).