4-bromo-N,N-diethyl-3-methylbenzene-1-sulfonamide

• ChemBase ID: 290970
• Molecular Formular: C11H16BrNO2S
• Molecular Mass: 306.21924
• Monoisotopic Mass: 305.00851176
• SMILES: O=S(=O)(c1ccc(Br)c(C)c1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C)Br)CC
• InChI: InChI=1S/C11H16BrNO2S/c1-4-13(5-2)16(14,15)10-6-7-11(12)9(3)8-10/h6-8H,4-5H2,1-3H3
• InChIKey: JVXNAGZLBXXGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1178100-39-4
• PubChem SID: 180676501
• PubChem CID: 53211036

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.0224187
• Log P: 3.0224187
• Molar Refractivity: 70.1705 cm^3
• Polarizability: 27.556713 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0224187

PROPERTIES

Product Information

• Purity: 95+%