3-bromo-N-butyl-4-methylbenzene-1-sulfonamide

• ChemBase ID: 810446
• Molecular Formular: C11H16BrNO2S
• Molecular Mass: 306.21924
• Monoisotopic Mass: 305.00851176
• SMILES: c1(cc(c(cc1)C)Br)S(=O)(=O)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1ccc(c(c1)Br)C
• InChI: InChI=1S/C11H16BrNO2S/c1-3-4-7-13-16(14,15)10-6-5-9(2)11(12)8-10/h5-6,8,13H,3-4,7H2,1-2H3
• InChIKey: CKNIVAHVDJSPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-butyl-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-butyl-4-methylbenzenesulfonamide
• Synonyms: N-BUTYL 3-BROMO-4-METHYLBENZENESULFONAMIDE

Database IDs

• CAS Number: 850429-68-4

CALCULATED PROPERTIES

• Acid pKa: 9.759384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4090044
• LogD (pH = 7.4): 3.407348
• Log P: 3.4090257
• Molar Refractivity: 69.6502 cm^3
• Polarizability: 27.557142 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%