[(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride

C8H14BClN2O4S — CID 73346601

IUPAC[(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride
SMILESCl.Nc1cccc(CS(=O)(=O)NCB(O)O)c1
InChIInChI=1S/C8H13BN2O4S.ClH/c10-8-3-1-2-7(4-8)5-16(14,15)11-6-9(12)13;/h1-4,11-13H,5-6,10H2;1H
InChIKeyGQWCILFKABZJFC-UHFFFAOYSA-N
MW280.54 g/mol
LogP-0.88
Rot. Bonds5

About [(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride

[(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride (PubChem CID 73346601) has the molecular formula C8H14BClN2O4S and a molecular weight of 280.54 g/mol. Its IUPAC name is [(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride.

Molecular Properties

Compound Name[(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride
PubChem CID73346601
Molecular FormulaC8H14BClN2O4S
Molecular Weight280.54 g/mol
Exact Mass280.05
IUPAC Name[(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride
SMILESCl.Nc1cccc(CS(=O)(=O)NCB(O)O)c1
InChIInChI=1S/C8H13BN2O4S.ClH/c10-8-3-1-2-7(4-8)5-16(14,15)11-6-9(12)13;/h1-4,11-13H,5-6,10H2;1H
InChIKeyGQWCILFKABZJFC-UHFFFAOYSA-N
XLogP-0.88
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.54
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride?
The IUPAC name of [(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride (CID 73346601) is [(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride.
What is the SMILES notation for [(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride?
The canonical SMILES for [(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride is Cl.Nc1cccc(CS(=O)(=O)NCB(O)O)c1.
What is the InChIKey of [(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride?
The InChIKey is GQWCILFKABZJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN2O4S.ClH/c10-8-3-1-2-7(4-8)5-16(14,15)11-6-9(12)13;/h1-4,11-13H,5-6,10H2;1H.
What are the key properties of [(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride?
[(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride has a molecular weight of 280.54 g/mol, XLogP of -0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride is sourced from PubChem (CID 73346601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).