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

• ChemBase ID: 796414
• Molecular Formular: C14H21BN2O4S
• Molecular Mass: 324.20354
• Monoisotopic Mass: 324.13150856
• SMILES: C1(CC1)S(=O)(=O)Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=S(=O)(C1CC1)Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BN2O4S/c1-13(2)14(3,4)21-15(20-13)10-7-11(9-16-8-10)17-22(18,19)12-5-6-12/h7-9,12,17H,5-6H2,1-4H3
• InChIKey: DLRUMABQVKHQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1083327-53-0

CALCULATED PROPERTIES

• Acid pKa: 8.609714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7395613
• LogD (pH = 7.4): 1.7159218
• Log P: 1.74
• Molar Refractivity: 77.6982 cm^3
• Polarizability: 33.238827 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%