5-bromo-N,N-diethylpyridine-3-sulfonamide

• ChemBase ID: 75527
• Molecular Formular: C9H13BrN2O2S
• Molecular Mass: 293.18072
• Monoisotopic Mass: 291.98811067
• SMILES: O=S(=O)(c1cc(cnc1)Br)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cncc(c1)Br)CC
• InChI: InChI=1S/C9H13BrN2O2S/c1-3-12(4-2)15(13,14)9-5-8(10)6-11-7-9/h5-7H,3-4H2,1-2H3
• InChIKey: DMCLRSISAMTJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,N-diethylpyridine-3-sulfonamide
• IUPAC Traditional name: 5-bromo-N,N-diethylpyridine-3-sulfonamide
• Synonyms: 5-Bromo-N,N-diethylpyridine-3-sulphonamide 95%; 5-Bromo-N,N-diethylpyridine-3-sulfonamide

Database IDs

• CAS Number: 62009-37-4
• MDL Number: MFCD09475859
• PubChem SID: 162040445
• PubChem CID: 19854815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2913245
• LogD (pH = 7.4): 1.2913249
• Log P: 1.2913249
• Molar Refractivity: 62.9724 cm^3
• Polarizability: 24.99885 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%