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

C11H13BN2O5S — CID 46890018

IUPAC[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C11H13BN2O5S/c1-7-11(8(2)19-13-7)20(17,18)14-10-5-3-4-9(6-10)12(15)16/h3-6,14-16H,1-2H3
InChIKeyCRVGAEIHZPNGBB-UHFFFAOYSA-N
MW296.11 g/mol
LogP-0.23
Rot. Bonds4

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

[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid (PubChem CID 46890018) has the molecular formula C11H13BN2O5S and a molecular weight of 296.11 g/mol. Its IUPAC name is [3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid
PubChem CID46890018
Molecular FormulaC11H13BN2O5S
Molecular Weight296.11 g/mol
Exact Mass296.06
IUPAC Name[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C11H13BN2O5S/c1-7-11(8(2)19-13-7)20(17,18)14-10-5-3-4-9(6-10)12(15)16/h3-6,14-16H,1-2H3
InChIKeyCRVGAEIHZPNGBB-UHFFFAOYSA-N
XLogP-0.23
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid?
The IUPAC name of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid (CID 46890018) is [3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid?
The canonical SMILES for [3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid is Cc1noc(C)c1S(=O)(=O)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid?
The InChIKey is CRVGAEIHZPNGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O5S/c1-7-11(8(2)19-13-7)20(17,18)14-10-5-3-4-9(6-10)12(15)16/h3-6,14-16H,1-2H3.
What are the key properties of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid?
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid has a molecular weight of 296.11 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]phenyl]boronic acid is sourced from PubChem (CID 46890018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).