[2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid

C15H21BN2O7S — CID 70111758

IUPAC[2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid
SMILESCOCCOC(NS(=O)(=O)c1ccccc1B(O)O)c1onc(C)c1C
InChIInChI=1S/C15H21BN2O7S/c1-10-11(2)17-25-14(10)15(24-9-8-23-3)18-26(21,22)13-7-5-4-6-12(13)16(19)20/h4-7,15,18-20H,8-9H2,1-3H3
InChIKeyFGBPMFRURSKDPH-UHFFFAOYSA-N
MW384.22 g/mol
LogP-0.39
Rot. Bonds9

About [2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid

[2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid (PubChem CID 70111758) has the molecular formula C15H21BN2O7S and a molecular weight of 384.22 g/mol. Its IUPAC name is [2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid
PubChem CID70111758
Molecular FormulaC15H21BN2O7S
Molecular Weight384.22 g/mol
Exact Mass384.12
IUPAC Name[2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid
SMILESCOCCOC(NS(=O)(=O)c1ccccc1B(O)O)c1onc(C)c1C
InChIInChI=1S/C15H21BN2O7S/c1-10-11(2)17-25-14(10)15(24-9-8-23-3)18-26(21,22)13-7-5-4-6-12(13)16(19)20/h4-7,15,18-20H,8-9H2,1-3H3
InChIKeyFGBPMFRURSKDPH-UHFFFAOYSA-N
XLogP-0.39
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid?
The IUPAC name of [2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid (CID 70111758) is [2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid?
The canonical SMILES for [2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid is COCCOC(NS(=O)(=O)c1ccccc1B(O)O)c1onc(C)c1C.
What is the InChIKey of [2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid?
The InChIKey is FGBPMFRURSKDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O7S/c1-10-11(2)17-25-14(10)15(24-9-8-23-3)18-26(21,22)13-7-5-4-6-12(13)16(19)20/h4-7,15,18-20H,8-9H2,1-3H3.
What are the key properties of [2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid?
[2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid has a molecular weight of 384.22 g/mol, XLogP of -0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-methoxyethoxy)methyl]sulfamoyl]phenyl]boronic acid is sourced from PubChem (CID 70111758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).