N-(2-bromoethyl)-2,4-dichlorobenzene-1-sulfonamide

• ChemBase ID: 79387
• Molecular Formular: C8H8BrCl2NO2S
• Molecular Mass: 333.02962
• Monoisotopic Mass: 330.88361686
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)Cl)NCCBr
• Canonical SMILES: BrCCNS(=O)(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H8BrCl2NO2S/c9-3-4-12-15(13,14)8-2-1-6(10)5-7(8)11/h1-2,5,12H,3-4H2
• InChIKey: RTIMDXHOCULYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-2,4-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-bromoethyl)-2,4-dichlorobenzenesulfonamide
• Synonyms: N-(2-bromoethyl)-2,4-dichlorobenzenesulphonamide

Database IDs

• MDL Number: MFCD01935115
• PubChem SID: 162044150
• PubChem CID: 2775034

CALCULATED PROPERTIES

• Acid pKa: 8.547322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8606822
• LogD (pH = 7.4): 2.8346572
• Log P: 2.861027
• Molar Refractivity: 65.049 cm^3
• Polarizability: 26.100794 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true