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

• ChemBase ID: 290545
• Molecular Formular: C11H16BrNO2S
• Molecular Mass: 306.21924
• Monoisotopic Mass: 305.00851176
• SMILES: O=S(=O)(c1cccc(Br)c1)N(C(C)(C)C)C
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)N(C(C)(C)C)C
• InChI: InChI=1S/C11H16BrNO2S/c1-11(2,3)13(4)16(14,15)10-7-5-6-9(12)8-10/h5-8H,1-4H3
• InChIKey: SKKNKSVNNSNZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187386-30-6
• PubChem SID: 180676076
• PubChem CID: 46739713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.849341
• LogD (pH = 7.4): 2.849341
• Log P: 2.849341
• Molar Refractivity: 69.4377 cm^3
• Polarizability: 27.62689 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%