[3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid

C11H18BNO4S — CID 91759493

IUPAC[3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid
SMILESCc1cc(B(O)O)cc(C)c1S(=O)(=O)NC(C)C
InChIInChI=1S/C11H18BNO4S/c1-7(2)13-18(16,17)11-8(3)5-10(12(14)15)6-9(11)4/h5-7,13-15H,1-4H3
InChIKeyFMJRLYQOGPUFJU-UHFFFAOYSA-N
MW271.15 g/mol
LogP-0.33
Rot. Bonds4

About [3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid

[3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid (PubChem CID 91759493) has the molecular formula C11H18BNO4S and a molecular weight of 271.15 g/mol. Its IUPAC name is [3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid
PubChem CID91759493
Molecular FormulaC11H18BNO4S
Molecular Weight271.15 g/mol
Exact Mass271.10
IUPAC Name[3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid
SMILESCc1cc(B(O)O)cc(C)c1S(=O)(=O)NC(C)C
InChIInChI=1S/C11H18BNO4S/c1-7(2)13-18(16,17)11-8(3)5-10(12(14)15)6-9(11)4/h5-7,13-15H,1-4H3
InChIKeyFMJRLYQOGPUFJU-UHFFFAOYSA-N
XLogP-0.33
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid
CID 91759173
2,3,5,6-tetramethyl-N-propan-2-ylbenzenesulfonamide
CID 6463266
[5-(propan-2-ylsulfamoyl)-3-pyridinyl]boronic acid
CID 133059770
3-bromo-2,5,6-trimethyl-N-propan-2-ylbenzenesulfonamide
CID 66486092
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
2,4,6-trimethyl-3-[methyl(methylsulfonyl)amino]-N-propan-2-ylbenzenesulfonamide
CID 16805338
N-[(2S)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668986
N-[(2R)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668985
4-fluoro-2,6-dimethyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 107326405
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2,6-dimethylbenzenesulfonamide
CID 79588527
4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide
CID 79588447
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid?
The IUPAC name of [3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid (CID 91759493) is [3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid.
What is the SMILES notation for [3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid?
The canonical SMILES for [3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid is Cc1cc(B(O)O)cc(C)c1S(=O)(=O)NC(C)C.
What is the InChIKey of [3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid?
The InChIKey is FMJRLYQOGPUFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BNO4S/c1-7(2)13-18(16,17)11-8(3)5-10(12(14)15)6-9(11)4/h5-7,13-15H,1-4H3.
What are the key properties of [3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid?
[3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid has a molecular weight of 271.15 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(propan-2-ylsulfamoyl)phenyl]boronic acid is sourced from PubChem (CID 91759493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).