5-bromo-N-ethyl-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 92691
• Molecular Formular: C9H12BrNO3S
• Molecular Mass: 294.16548
• Monoisotopic Mass: 292.97212625
• SMILES: S(=O)(=O)(c1c(ccc(c1)Br)OC)NCC
• Canonical SMILES: CCNS(=O)(=O)c1cc(Br)ccc1OC
• InChI: InChI=1S/C9H12BrNO3S/c1-3-11-15(12,13)9-6-7(10)4-5-8(9)14-2/h4-6,11H,3H2,1-2H3
• InChIKey: PEBLRAOWTSGIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-ethyl-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-N-ethyl-2-methoxybenzenesulfonamide
• Synonyms: 5-BroMo-N-ethyl-2-MethoxybenzenesulfonaMide; 5-Bromo-N-ethyl-2-methoxybenzenesulphonamide 95%

Database IDs

• CAS Number: 717892-29-0
• MDL Number: MFCD06003173
• PubChem SID: 162079389
• PubChem CID: 935464

CALCULATED PROPERTIES

• Acid pKa: 8.977635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7707139
• LogD (pH = 7.4): 1.7608136
• Log P: 1.770842
• Molar Refractivity: 61.9472 cm^3
• Polarizability: 24.752892 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%