3-bromo-N,N-diethyl-5-methylbenzene-1-sulfonamide

• ChemBase ID: 290963
• Molecular Formular: C11H16BrNO2S
• Molecular Mass: 306.21924
• Monoisotopic Mass: 305.00851176
• SMILES: O=S(=O)(c1cc(C)cc(Br)c1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(C)cc(c1)Br)CC
• InChI: InChI=1S/C11H16BrNO2S/c1-4-13(5-2)16(14,15)11-7-9(3)6-10(12)8-11/h6-8H,4-5H2,1-3H3
• InChIKey: KOCFFNDIHRUPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N-diethyl-5-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N,N-diethyl-5-methylbenzenesulfonamide
• Synonyms: 3-Bromo-N,N-diethyl-5-methylbenzenesulfonamide

Database IDs

• CAS Number: 1020252-94-1
• PubChem SID: 180676494
• PubChem CID: 46738697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0224187
• LogD (pH = 7.4): 3.0224187
• Log P: 3.0224187
• Molar Refractivity: 70.1705 cm^3
• Polarizability: 27.555733 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%