sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

C15H16N4NaO5S+ — CID 139596557

IUPACsodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1.[Na+]
InChIInChI=1S/C15H16N4O5S.Na/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3;/h4-8H,1-3H3,(H2,16,17,18,19,21);/q;+1
InChIKeyPDQIJJAIZMIKTI-UHFFFAOYSA-N
MW387.37 g/mol
LogP-1.61
Rot. Bonds4

About sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 139596557) has the molecular formula C15H16N4NaO5S+ and a molecular weight of 387.37 g/mol. Its IUPAC name is sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namesodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID139596557
Molecular FormulaC15H16N4NaO5S+
Molecular Weight387.37 g/mol
Exact Mass387.07
IUPAC Namesodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1.[Na+]
InChIInChI=1S/C15H16N4O5S.Na/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3;/h4-8H,1-3H3,(H2,16,17,18,19,21);/q;+1
InChIKeyPDQIJJAIZMIKTI-UHFFFAOYSA-N
XLogP-1.61
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 139596557) is sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1.[Na+].
What is the InChIKey of sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is PDQIJJAIZMIKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S.Na/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3;/h4-8H,1-3H3,(H2,16,17,18,19,21);/q;+1.
What are the key properties of sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 387.37 g/mol, XLogP of -1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 139596557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).