[3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid

C9H14BNO4S — CID 91759173

IUPAC[3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid
SMILESCNS(=O)(=O)c1c(C)cc(B(O)O)cc1C
InChIInChI=1S/C9H14BNO4S/c1-6-4-8(10(12)13)5-7(2)9(6)16(14,15)11-3/h4-5,11-13H,1-3H3
InChIKeyQGIUBYNIRFZDBP-UHFFFAOYSA-N
MW243.09 g/mol
LogP-1.11
Rot. Bonds3

About [3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid

[3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid (PubChem CID 91759173) has the molecular formula C9H14BNO4S and a molecular weight of 243.09 g/mol. Its IUPAC name is [3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid
PubChem CID91759173
Molecular FormulaC9H14BNO4S
Molecular Weight243.09 g/mol
Exact Mass243.07
IUPAC Name[3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid
SMILESCNS(=O)(=O)c1c(C)cc(B(O)O)cc1C
InChIInChI=1S/C9H14BNO4S/c1-6-4-8(10(12)13)5-7(2)9(6)16(14,15)11-3/h4-5,11-13H,1-3H3
InChIKeyQGIUBYNIRFZDBP-UHFFFAOYSA-N
XLogP-1.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 5-1.11
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-(propan-2-ylsulfamoyl)phenyl]boronic acid
CID 91759493
4-(ethylamino)-N,2,6-trimethylbenzenesulfonamide
CID 107328529
2,4,6-tribromo-N-methylbenzenesulfonamide
CID 130548849
[3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid
CID 67451502
(3-methyl-4-sulfamoylphenyl)boronic acid
CID 67451826
2,4-dicyano-N,3,6-trimethylbenzenesulfonamide
CID 86043274
(4-isocyano-3,5-dimethylphenyl)boronic acid
CID 20635025
(4-chloro-3-ethyl-5-methylphenyl)boronic acid
CID 164893335
2,6-dichloro-N,3-dimethylbenzenesulfonamide
CID 130157612
2-chloro-N,6-dimethylbenzenesulfonamide
CID 58436447
4-fluoro-N,3,5-trimethylbenzenesulfonamide
CID 130161057
N,3,5-trimethylbenzenesulfonamide
CID 58422303

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid?
The IUPAC name of [3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid (CID 91759173) is [3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid.
What is the SMILES notation for [3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid?
The canonical SMILES for [3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid is CNS(=O)(=O)c1c(C)cc(B(O)O)cc1C.
What is the InChIKey of [3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid?
The InChIKey is QGIUBYNIRFZDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO4S/c1-6-4-8(10(12)13)5-7(2)9(6)16(14,15)11-3/h4-5,11-13H,1-3H3.
What are the key properties of [3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid?
[3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid has a molecular weight of 243.09 g/mol, XLogP of -1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(methylsulfamoyl)phenyl]boronic acid is sourced from PubChem (CID 91759173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).