[1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid

C5H10BN3O5S — CID 139919868

IUPAC[1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid
SMILESCN(C)S(=O)(=O)n1cnc(OB(O)O)c1
InChIInChI=1S/C5H10BN3O5S/c1-8(2)15(12,13)9-3-5(7-4-9)14-6(10)11/h3-4,10-11H,1-2H3
InChIKeyHBLLPQGTADXWCD-UHFFFAOYSA-N
MW235.03 g/mol
LogP-2.11
Rot. Bonds4

About [1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid

[1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid (PubChem CID 139919868) has the molecular formula C5H10BN3O5S and a molecular weight of 235.03 g/mol. Its IUPAC name is [1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid.

Molecular Properties

Compound Name[1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid
PubChem CID139919868
Molecular FormulaC5H10BN3O5S
Molecular Weight235.03 g/mol
Exact Mass235.04
IUPAC Name[1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid
SMILESCN(C)S(=O)(=O)n1cnc(OB(O)O)c1
InChIInChI=1S/C5H10BN3O5S/c1-8(2)15(12,13)9-3-5(7-4-9)14-6(10)11/h3-4,10-11H,1-2H3
InChIKeyHBLLPQGTADXWCD-UHFFFAOYSA-N
XLogP-2.11
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.03
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-Methylimidazole sulfate
CID 138376780
(2-Fluoro-1-methylimidazol-4-yl) sulfite
CID 174313156
(2-Fluoro-1-methylimidazol-4-yl) hydrogen sulfite
CID 174313157
[1-(Dimethylsulfamoyl)imidazol-4-yl]boronic acid
CID 18679718
(1-Methylimidazol-4-yl) methanesulfinate
CID 54056084
2-Amino-1-methylimidazol-4-ol;sulfuric acid
CID 66601820
(2-Amino-1-methylimidazol-4-yl) methanesulfonate
CID 139530098
(3-Ethyl-2-methylimidazol-4-yl) methanesulfonate
CID 140041986
[2-(Hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid
CID 141128829
[1-Ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid
CID 141128833
(1-Methylimidazol-4-yl)oxyboronic acid
CID 142772215
(3-Ethylimidazol-4-yl)oxyboronic acid
CID 142795964

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid?
The IUPAC name of [1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid (CID 139919868) is [1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid.
What is the SMILES notation for [1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid?
The canonical SMILES for [1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid is CN(C)S(=O)(=O)n1cnc(OB(O)O)c1.
What is the InChIKey of [1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid?
The InChIKey is HBLLPQGTADXWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BN3O5S/c1-8(2)15(12,13)9-3-5(7-4-9)14-6(10)11/h3-4,10-11H,1-2H3.
What are the key properties of [1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid?
[1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid has a molecular weight of 235.03 g/mol, XLogP of -2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid is sourced from PubChem (CID 139919868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).