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

• ChemBase ID: 290955
• Molecular Formular: C10H12BrNO2S
• Molecular Mass: 290.17678
• Monoisotopic Mass: 288.97721163
• SMILES: O=S(=O)(c1ccc(Br)c(C)c1)NC1CC1
• Canonical SMILES: Brc1ccc(cc1C)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H12BrNO2S/c1-7-6-9(4-5-10(7)11)15(13,14)12-8-2-3-8/h4-6,8,12H,2-3H2,1H3
• InChIKey: KWDQLSVJHGDEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclopropyl-3-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-cyclopropyl-3-methylbenzenesulfonamide
• Synonyms: 4-Bromo-N-cyclopropyl-3-methylbenzenesulfonamide

Database IDs

• CAS Number: 876875-59-1
• PubChem SID: 180676486
• PubChem CID: 8469258

CALCULATED PROPERTIES

• Acid pKa: 9.658907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5506644
• LogD (pH = 7.4): 2.5485778
• Log P: 2.5506911
• Molar Refractivity: 62.9878 cm^3
• Polarizability: 25.04185 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%