5-bromo-N-tert-butyl-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 92688
• Molecular Formular: C11H16BrNO3S
• Molecular Mass: 322.21864
• Monoisotopic Mass: 321.00342638
• SMILES: S(=O)(=O)(c1c(ccc(c1)Br)OC)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC(C)(C)C)Br
• InChI: InChI=1S/C11H16BrNO3S/c1-11(2,3)13-17(14,15)10-7-8(12)5-6-9(10)16-4/h5-7,13H,1-4H3
• InChIKey: ZQWVDNYCPYPZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-tert-butyl-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-N-tert-butyl-2-methoxybenzenesulfonamide
• Synonyms: 5-Bromo-N-tert-butyl-2-methoxybenzenesulphonamide 98%

Database IDs

• CAS Number: 871269-15-7
• MDL Number: MFCD08056376
• PubChem SID: 162079386
• PubChem CID: 8405645

CALCULATED PROPERTIES

• Acid pKa: 8.958913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.46786
• LogD (pH = 7.4): 2.45753
• Log P: 2.4679937
• Molar Refractivity: 71.0042 cm^3
• Polarizability: 28.373034 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-212°C

Safety Information

• Storage Warning: Irritant/Keep Cold