5-bromo-2-methoxy-N-methylbenzene-1-sulfonamide

• ChemBase ID: 92686
• Molecular Formular: C8H10BrNO3S
• Molecular Mass: 280.1389
• Monoisotopic Mass: 278.95647619
• SMILES: S(=O)(=O)(c1c(ccc(c1)Br)OC)NC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC)Br
• InChI: InChI=1S/C8H10BrNO3S/c1-10-14(11,12)8-5-6(9)3-4-7(8)13-2/h3-5,10H,1-2H3
• InChIKey: KZNYMPXBNITLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-2-methoxy-N-methylbenzenesulfonamide
• Synonyms: 5-Bromo-2-methoxy-N-methylbenzenesulphonamide 95%; 5-BroMo-2-Methoxy-N-MethylbenzenesulfonaMide

Database IDs

• CAS Number: 871269-17-9
• MDL Number: MFCD06808832
• PubChem SID: 162079384
• PubChem CID: 8468095

CALCULATED PROPERTIES

• Acid pKa: 8.987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4139087
• LogD (pH = 7.4): 1.4042165
• Log P: 1.414034
• Molar Refractivity: 57.1986 cm^3
• Polarizability: 22.949154 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%