4-bromo-N,N,3-trimethylbenzene-1-sulfonamide

• ChemBase ID: 75474
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: Brc1c(cc(cc1)S(=O)(=O)N(C)C)C
• Canonical SMILES: Brc1ccc(cc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H12BrNO2S/c1-7-6-8(4-5-9(7)10)14(12,13)11(2)3/h4-6H,1-3H3
• InChIKey: IWCXIBTWBKTRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N,3-trimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N,N,3-trimethylbenzenesulfonamide
• Synonyms: N,N-Dimethyl 4-bromo-3-methylbenzenesulphonamide; 4-Bromo-N,N,3-trimethylbenzenesulphonamide 98%

Database IDs

• CAS Number: 849532-31-6
• MDL Number: MFCD09475820
• PubChem SID: 162040392
• PubChem CID: 7938085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3088028
• LogD (pH = 7.4): 2.3088028
• Log P: 2.3088028
• Molar Refractivity: 60.6733 cm^3
• Polarizability: 23.927305 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant