[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid

C15H21BN2O8S — CID 139917474

IUPAC[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1OB(O)O
InChIInChI=1S/C15H21BN2O8S/c1-11-12(2)26-17-15(11)18(10-24-9-8-23-3)27(21,22)14-7-5-4-6-13(14)25-16(19)20/h4-7,19-20H,8-10H2,1-3H3
InChIKeyFORPGGPXPGFJEE-UHFFFAOYSA-N
MW400.22 g/mol
LogP0.46
Rot. Bonds10

About [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid

[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid (PubChem CID 139917474) has the molecular formula C15H21BN2O8S and a molecular weight of 400.22 g/mol. Its IUPAC name is [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid
PubChem CID139917474
Molecular FormulaC15H21BN2O8S
Molecular Weight400.22 g/mol
Exact Mass400.11
IUPAC Name[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1OB(O)O
InChIInChI=1S/C15H21BN2O8S/c1-11-12(2)26-17-15(11)18(10-24-9-8-23-3)27(21,22)14-7-5-4-6-13(14)25-16(19)20/h4-7,19-20H,8-10H2,1-3H3
InChIKeyFORPGGPXPGFJEE-UHFFFAOYSA-N
XLogP0.46
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid?
The IUPAC name of [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid (CID 139917474) is [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid.
What is the SMILES notation for [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid?
The canonical SMILES for [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid is COCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1OB(O)O.
What is the InChIKey of [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid?
The InChIKey is FORPGGPXPGFJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O8S/c1-11-12(2)26-17-15(11)18(10-24-9-8-23-3)27(21,22)14-7-5-4-6-13(14)25-16(19)20/h4-7,19-20H,8-10H2,1-3H3.
What are the key properties of [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid?
[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid has a molecular weight of 400.22 g/mol, XLogP of 0.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenoxy]boronic acid is sourced from PubChem (CID 139917474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).