[4-(2-methylpropylsulfamoyl)phenyl]boronic acid

C10H16BNO4S — CID 91666739

IUPAC[4-(2-methylpropylsulfamoyl)phenyl]boronic acid
SMILESCC(C)CNS(=O)(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C10H16BNO4S/c1-8(2)7-12-17(15,16)10-5-3-9(4-6-10)11(13)14/h3-6,8,12-14H,7H2,1-2H3
InChIKeyHQBHGKKNILCXCY-UHFFFAOYSA-N
MW257.12 g/mol
LogP-0.70
Rot. Bonds5

About [4-(2-methylpropylsulfamoyl)phenyl]boronic acid

[4-(2-methylpropylsulfamoyl)phenyl]boronic acid (PubChem CID 91666739) has the molecular formula C10H16BNO4S and a molecular weight of 257.12 g/mol. Its IUPAC name is [4-(2-methylpropylsulfamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-methylpropylsulfamoyl)phenyl]boronic acid
PubChem CID91666739
Molecular FormulaC10H16BNO4S
Molecular Weight257.12 g/mol
Exact Mass257.09
IUPAC Name[4-(2-methylpropylsulfamoyl)phenyl]boronic acid
SMILESCC(C)CNS(=O)(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C10H16BNO4S/c1-8(2)7-12-17(15,16)10-5-3-9(4-6-10)11(13)14/h3-6,8,12-14H,7H2,1-2H3
InChIKeyHQBHGKKNILCXCY-UHFFFAOYSA-N
XLogP-0.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 5-0.70
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

4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
4-(4-methylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 70038697
4-(ethylamino)-N-(2-methylpropyl)benzenesulfonamide
CID 62149672
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
3-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 895367
3-amino-4-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43256978
1-[4-(2-methylpropylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
CID 115914207
1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide
CID 1459679
4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 112737375
N-(2-aminoethyl)-4-(2-methylpropylsulfamoyl)benzamide
CID 119384028
N-(2-methylpropyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109058905

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropylsulfamoyl)phenyl]boronic acid?
The IUPAC name of [4-(2-methylpropylsulfamoyl)phenyl]boronic acid (CID 91666739) is [4-(2-methylpropylsulfamoyl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-methylpropylsulfamoyl)phenyl]boronic acid?
The canonical SMILES for [4-(2-methylpropylsulfamoyl)phenyl]boronic acid is CC(C)CNS(=O)(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2-methylpropylsulfamoyl)phenyl]boronic acid?
The InChIKey is HQBHGKKNILCXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BNO4S/c1-8(2)7-12-17(15,16)10-5-3-9(4-6-10)11(13)14/h3-6,8,12-14H,7H2,1-2H3.
What are the key properties of [4-(2-methylpropylsulfamoyl)phenyl]boronic acid?
[4-(2-methylpropylsulfamoyl)phenyl]boronic acid has a molecular weight of 257.12 g/mol, XLogP of -0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropylsulfamoyl)phenyl]boronic acid is sourced from PubChem (CID 91666739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).