2-amino-5-bromo-N,N-dimethylpyridine-3-sulfonamide

• ChemBase ID: 273488
• Molecular Formular: C7H10BrN3O2S
• Molecular Mass: 280.1422
• Monoisotopic Mass: 278.96770958
• SMILES: S(=O)(=O)(c1c(ncc(c1)Br)N)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1cc(Br)cnc1N)C
• InChI: InChI=1S/C7H10BrN3O2S/c1-11(2)14(12,13)6-3-5(8)4-10-7(6)9/h3-4H,1-2H3,(H2,9,10)
• InChIKey: JKRUBMPUAXWOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromo-N,N-dimethylpyridine-3-sulfonamide
• IUPAC Traditional name: 2-amino-5-bromo-N,N-dimethylpyridine-3-sulfonamide
• Synonyms: 2-amino-5-bromo-N,N-dimethylpyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD16688499
• PubChem SID: 164329398
• PubChem CID: 52335153

CALCULATED PROPERTIES

• Acid pKa: 17.295017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34321594
• LogD (pH = 7.4): 0.34324017
• Log P: 0.3432405
• Molar Refractivity: 58.4891 cm^3
• Polarizability: 22.571005 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.901

Product Information

• Purity: 95%