5-bromo-N-cyclopropyl-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 92799
• Molecular Formular: C10H12BrNO3S
• Molecular Mass: 306.17618
• Monoisotopic Mass: 304.97212625
• SMILES: S(=O)(=O)(c1c(ccc(c1)Br)OC)NC1CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC1CC1)Br
• InChI: InChI=1S/C10H12BrNO3S/c1-15-9-5-2-7(11)6-10(9)16(13,14)12-8-3-4-8/h2,5-6,8,12H,3-4H2,1H3
• InChIKey: UMVXZMYOHRGQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-cyclopropyl-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-N-cyclopropyl-2-methoxybenzenesulfonamide
• Synonyms: 5-Bromo-N-cyclopropyl-2-methoxybenzenesulphonamide 97%

Database IDs

• CAS Number: 914302-35-5
• MDL Number: MFCD08235093
• PubChem SID: 162079497
• PubChem CID: 8469277

CALCULATED PROPERTIES

• Acid pKa: 8.966532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8794671
• LogD (pH = 7.4): 1.8693143
• Log P: 1.8795985
• Molar Refractivity: 64.4098 cm^3
• Polarizability: 25.86627 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C

Safety Information

• Storage Warning: Irritant/Keep Cold