4-bromo-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 89965
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: Brc1ccc(cc1)S(=O)(=O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)Br)CC
• InChI: InChI=1S/C10H14BrNO2S/c1-3-12(4-2)15(13,14)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3
• InChIKey: NRGTZJXYAAGKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N,N-diethylbenzenesulfonamide
• Synonyms: 4-Bromo-N,N-diethylbenzenesulfonamide; 4-Bromo-N,N-diethylbenzenesulphonamide 97%; N,N-DIETHYL 4-BROMOBENZENESULFONAMIDE

Database IDs

• CAS Number: 90944-62-0
• MDL Number: MFCD00587586
• PubChem SID: 162076820
• PubChem CID: 347453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5089972
• LogD (pH = 7.4): 2.5089972
• Log P: 2.5089972
• Molar Refractivity: 65.1293 cm^3
• Polarizability: 25.809624 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95+%; 98%