4-bromo-N-(2-methylpropyl)benzene-1-sulfonamide

• ChemBase ID: 299316
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: CC(C)CNS(=O)(=O)c1ccc(cc1)Br
• Canonical SMILES: CC(CNS(=O)(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C10H14BrNO2S/c1-8(2)7-12-15(13,14)10-5-3-9(11)4-6-10/h3-6,8,12H,7H2,1-2H3
• InChIKey: ADKBLQZUNFFNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(2-methylpropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-(2-methylpropyl)benzenesulfonamide
• Synonyms: 4-Bromo-N-isobutylbenzenesulfonamide

Database IDs

• CAS Number: 7510-83-0
• MDL Number: MFCD01215073
• PubChem SID: 180684847
• PubChem CID: 101309

CALCULATED PROPERTIES

• Acid pKa: 9.622279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8159795
• LogD (pH = 7.4): 2.8137097
• Log P: 2.8160086
• Molar Refractivity: 64.4796 cm^3
• Polarizability: 25.809797 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DB0930000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%