4-bromo-N-cyclopropylbenzene-1-sulfonamide

• ChemBase ID: 89959
• Molecular Formular: C9H10BrNO2S
• Molecular Mass: 276.1502
• Monoisotopic Mass: 274.96156157
• SMILES: Brc1ccc(cc1)S(=O)(=O)NC1CC1
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C9H10BrNO2S/c10-7-1-5-9(6-2-7)14(12,13)11-8-3-4-8/h1-2,5-6,8,11H,3-4H2
• InChIKey: NSAVNBOCCCUKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclopropylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-cyclopropylbenzenesulfonamide
• Synonyms: 4-Bromo-N-cyclopropylbenzenesulphonamide 98%; N-CYCLOPROPYL 4-BROMOBENZENESULFONAMIDE

Database IDs

• CAS Number: 331950-30-2
• MDL Number: MFCD00463486
• PubChem SID: 162076814
• PubChem CID: 744748

CALCULATED PROPERTIES

• Acid pKa: 9.612775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.03724
• LogD (pH = 7.4): 2.0349205
• Log P: 2.0372698
• Molar Refractivity: 57.9466 cm^3
• Polarizability: 23.300337 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%