methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate

C13H12N4O5S — CID 13176579

IUPACmethyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1ncccn1
InChIInChI=1S/C13H12N4O5S/c1-22-11(18)9-5-2-3-6-10(9)23(20,21)17-13(19)16-12-14-7-4-8-15-12/h2-8H,1H3,(H2,14,15,16,17,19)
InChIKeyUCSUWTAHNYRQFL-UHFFFAOYSA-N
MW336.33 g/mol
LogP0.77
Rot. Bonds4

About methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate

methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate (PubChem CID 13176579) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate
PubChem CID13176579
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Namemethyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1ncccn1
InChIInChI=1S/C13H12N4O5S/c1-22-11(18)9-5-2-3-6-10(9)23(20,21)17-13(19)16-12-14-7-4-8-15-12/h2-8H,1H3,(H2,14,15,16,17,19)
InChIKeyUCSUWTAHNYRQFL-UHFFFAOYSA-N
XLogP0.77
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 19812309
methyl 2-[(2-carbamoylphenyl)carbamoylsulfamoyl]benzoate
CID 110190793
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 146679051
methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate
CID 13176760
methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate
CID 70444923
4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 101190058
methyl 2-[(2-aminoacetyl)sulfamoyl]benzoate
CID 68846024
methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 2726827
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
2-[(4-methoxy-5-methylpyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide
CID 70594239
CID 88509322
CID 88509322

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate?
The IUPAC name of methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate (CID 13176579) is methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1ncccn1.
What is the InChIKey of methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate?
The InChIKey is UCSUWTAHNYRQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c1-22-11(18)9-5-2-3-6-10(9)23(20,21)17-13(19)16-12-14-7-4-8-15-12/h2-8H,1H3,(H2,14,15,16,17,19).
What are the key properties of methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate?
methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate has a molecular weight of 336.33 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate is sourced from PubChem (CID 13176579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).