N-(2-bromoethyl)-4-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 79390
• Molecular Formular: C12H18BrNO2S
• Molecular Mass: 320.24582
• Monoisotopic Mass: 319.02416182
• SMILES: S(=O)(=O)(c1ccc(cc1)C(C)(C)C)NCCBr
• Canonical SMILES: BrCCNS(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H18BrNO2S/c1-12(2,3)10-4-6-11(7-5-10)17(15,16)14-9-8-13/h4-7,14H,8-9H2,1-3H3
• InChIKey: SYRLPOFMWFJDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-4-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-bromoethyl)-4-tert-butylbenzenesulfonamide
• Synonyms: N1-(2-bromoethyl)-4-(tert-butyl)benzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00829019
• PubChem SID: 162044153
• PubChem CID: 2775039

CALCULATED PROPERTIES

• Acid pKa: 10.346439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1979885
• LogD (pH = 7.4): 3.197559
• Log P: 3.197994
• Molar Refractivity: 74.1053 cm^3
• Polarizability: 29.28078 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true