N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]propane-2-sulfonamide

• ChemBase ID: 797172
• Molecular Formular: C14H23BN2O4S
• Molecular Mass: 326.21942
• Monoisotopic Mass: 326.14715863
• SMILES: CC(C)S(=O)(=O)Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(S(=O)(=O)Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H23BN2O4S/c1-10(2)22(18,19)17-12-7-11(8-16-9-12)15-20-13(3,4)14(5,6)21-15/h7-10,17H,1-6H3
• InChIKey: HCDKDEUPWQAYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]propane-2-sulfonamide
• IUPAC Traditional name: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]propane-2-sulfonamide
• Synonyms: N-(5-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)propane-2-sulfonaMide

Database IDs

• CAS Number: 1083326-57-1

CALCULATED PROPERTIES

• Acid pKa: 8.7803335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0990634
• LogD (pH = 7.4): 2.0829751
• Log P: 2.0994
• Molar Refractivity: 79.6544 cm^3
• Polarizability: 33.957428 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%