[2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid

C12H22BNO4S2 — CID 11484000

IUPAC[2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid
SMILESCC(C)Cc1cc(B(O)O)c(S(=O)(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H22BNO4S2/c1-8(2)6-9-7-10(13(15)16)11(19-9)20(17,18)14-12(3,4)5/h7-8,14-16H,6H2,1-5H3
InChIKeyWNDRLWHRDDJBRR-UHFFFAOYSA-N
MW319.26 g/mol
LogP0.70
Rot. Bonds5

About [2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid

[2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid (PubChem CID 11484000) has the molecular formula C12H22BNO4S2 and a molecular weight of 319.26 g/mol. Its IUPAC name is [2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid.

Molecular Properties

Compound Name[2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid
PubChem CID11484000
Molecular FormulaC12H22BNO4S2
Molecular Weight319.26 g/mol
Exact Mass319.11
IUPAC Name[2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid
SMILESCC(C)Cc1cc(B(O)O)c(S(=O)(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H22BNO4S2/c1-8(2)6-9-7-10(13(15)16)11(19-9)20(17,18)14-12(3,4)5/h7-8,14-16H,6H2,1-5H3
InChIKeyWNDRLWHRDDJBRR-UHFFFAOYSA-N
XLogP0.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid?
The IUPAC name of [2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid (CID 11484000) is [2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid.
What is the SMILES notation for [2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid?
The canonical SMILES for [2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid is CC(C)Cc1cc(B(O)O)c(S(=O)(=O)NC(C)(C)C)s1.
What is the InChIKey of [2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid?
The InChIKey is WNDRLWHRDDJBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BNO4S2/c1-8(2)6-9-7-10(13(15)16)11(19-9)20(17,18)14-12(3,4)5/h7-8,14-16H,6H2,1-5H3.
What are the key properties of [2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid?
[2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid has a molecular weight of 319.26 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]boronic acid is sourced from PubChem (CID 11484000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).