3-bromo-N-butyl-5-methylbenzene-1-sulfonamide

• ChemBase ID: 290570
• Molecular Formular: C11H16BrNO2S
• Molecular Mass: 306.21924
• Monoisotopic Mass: 305.00851176
• SMILES: O=S(=O)(c1cc(C)cc(Br)c1)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1cc(C)cc(c1)Br
• InChI: InChI=1S/C11H16BrNO2S/c1-3-4-5-13-16(14,15)11-7-9(2)6-10(12)8-11/h6-8,13H,3-5H2,1-2H3
• InChIKey: PFYFYGOHARPIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-butyl-5-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-butyl-5-methylbenzenesulfonamide
• Synonyms: 3-Bromo-N-butyl-5-methylbenzenesulfonamide

Database IDs

• CAS Number: 1020252-93-0
• PubChem SID: 180676101
• PubChem CID: 46738696

CALCULATED PROPERTIES

• Acid pKa: 9.558406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.408992
• LogD (pH = 7.4): 3.4063642
• Log P: 3.4090257
• Molar Refractivity: 69.6502 cm^3
• Polarizability: 27.55591 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%