[2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid

C11H18BNO4S — CID 163342481

IUPAC[2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid
SMILESCc1ccc(B(O)O)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C11H18BNO4S/c1-8-5-6-9(12(14)15)10(7-8)18(16,17)13-11(2,3)4/h5-7,13-15H,1-4H3
InChIKeyUTLGMLUPWCQMEN-UHFFFAOYSA-N
MW271.15 g/mol
LogP-0.25
Rot. Bonds3

About [2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid

[2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid (PubChem CID 163342481) has the molecular formula C11H18BNO4S and a molecular weight of 271.15 g/mol. Its IUPAC name is [2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid.

Molecular Properties

Compound Name[2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid
PubChem CID163342481
Molecular FormulaC11H18BNO4S
Molecular Weight271.15 g/mol
Exact Mass271.10
IUPAC Name[2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid
SMILESCc1ccc(B(O)O)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C11H18BNO4S/c1-8-5-6-9(12(14)15)10(7-8)18(16,17)13-11(2,3)4/h5-7,13-15H,1-4H3
InChIKeyUTLGMLUPWCQMEN-UHFFFAOYSA-N
XLogP-0.25
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 5-0.25
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

[2-(tert-butylsulfamoyl)-5-methylphenyl]boronic acid
CID 54758870
N-tert-butyl-2-chloro-5-methylbenzenesulfonamide
CID 117064126
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
N-tert-butyl-2,5-difluorobenzenesulfonamide
CID 17375863
N-tert-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 47190028
N-(1-aminooxy-2-methylpropan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39371866
(2,4-dimethylphenyl)boronic acid;formaldehyde
CID 71307086
2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
CID 107866862
[3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid
CID 123647380
N-(1-amino-2-methylpropan-2-yl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119975791
N-tert-butyl-2,5-dimethylthiophene-3-sulfonamide
CID 16640089
2-hydroxy-N,5-dimethylbenzenesulfonamide
CID 70460413

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid?
The IUPAC name of [2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid (CID 163342481) is [2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid.
What is the SMILES notation for [2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid?
The canonical SMILES for [2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid is Cc1ccc(B(O)O)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of [2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid?
The InChIKey is UTLGMLUPWCQMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BNO4S/c1-8-5-6-9(12(14)15)10(7-8)18(16,17)13-11(2,3)4/h5-7,13-15H,1-4H3.
What are the key properties of [2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid?
[2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid has a molecular weight of 271.15 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid is sourced from PubChem (CID 163342481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).