[3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid

C17H30BNO4S — CID 123647380

IUPAC[3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid
SMILESCc1ccc(B(O)OC(C)(C)C(C)C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C17H30BNO4S/c1-12(2)17(7,8)23-18(20)14-10-9-13(3)15(11-14)24(21,22)19-16(4,5)6/h9-12,19-20H,1-8H3
InChIKeyQNEVMWGFVNAXIU-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.21
Rot. Bonds6

About [3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid

[3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid (PubChem CID 123647380) has the molecular formula C17H30BNO4S and a molecular weight of 355.31 g/mol. Its IUPAC name is [3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid.

Molecular Properties

Compound Name[3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid
PubChem CID123647380
Molecular FormulaC17H30BNO4S
Molecular Weight355.31 g/mol
Exact Mass355.20
IUPAC Name[3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid
SMILESCc1ccc(B(O)OC(C)(C)C(C)C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C17H30BNO4S/c1-12(2)17(7,8)23-18(20)14-10-9-13(3)15(11-14)24(21,22)19-16(4,5)6/h9-12,19-20H,1-8H3
InChIKeyQNEVMWGFVNAXIU-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid with MolForge

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Related Compounds

N-tert-butyl-2-methyl-5-(2-methylpropanoyl)benzenesulfonamide
CID 39418051
N-tert-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 47190028
2-[3-(tert-butylsulfamoyl)-4-methylphenyl]-N-propan-2-ylacetamide
CID 159113600
4-amino-N-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-methoxybutanamide
CID 120593058
(2S)-2-amino-N-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3,3-dimethylbutanamide
CID 119798970
[2-(tert-butylsulfamoyl)-5-methylphenyl]boronic acid
CID 54758870
[2-(tert-butylsulfamoyl)-4-methylphenyl]boronic acid
CID 163342481
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide
CID 118188646
5-(tert-butylsulfamoyl)-2-methyl-N-propan-2-ylbenzamide
CID 6463060
(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844749
N-(1-aminooxy-2-methylpropan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39371866

Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid?
The IUPAC name of [3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid (CID 123647380) is [3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid.
What is the SMILES notation for [3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid?
The canonical SMILES for [3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid is Cc1ccc(B(O)OC(C)(C)C(C)C)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of [3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid?
The InChIKey is QNEVMWGFVNAXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BNO4S/c1-12(2)17(7,8)23-18(20)14-10-9-13(3)15(11-14)24(21,22)19-16(4,5)6/h9-12,19-20H,1-8H3.
What are the key properties of [3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid?
[3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid has a molecular weight of 355.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid is sourced from PubChem (CID 123647380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).