4-bromo-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 89960
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: Brc1ccc(cc1)S(=O)(=O)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C9H12BrNO2S/c1-7(2)11-14(12,13)9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
• InChIKey: WQHMEBIEXOFZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-isopropylbenzenesulfonamide
• Synonyms: N-ISOPROPYL 4-BROMOBENZENESULFONAMIDE; 4-(N-Isopropylsulphamoyl)bromobenzene; 4-Bromo-N-isopropylbenzenesulphonamide 98%

Database IDs

• CAS Number: 1984-27-6
• MDL Number: MFCD01215090
• PubChem SID: 162076815
• PubChem CID: 121253

CALCULATED PROPERTIES

• Acid pKa: 9.614523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3450587
• LogD (pH = 7.4): 2.3427484
• Log P: 2.3450882
• Molar Refractivity: 59.9028 cm^3
• Polarizability: 23.996195 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%