N-(2-bromophenyl)pyrrolidine-1-sulfonamide

• ChemBase ID: 237595
• Molecular Formular: C10H13BrN2O2S
• Molecular Mass: 305.19142
• Monoisotopic Mass: 303.98811067
• SMILES: S(=O)(=O)(Nc1c(Br)cccc1)N1CCCC1
• Canonical SMILES: Brc1ccccc1NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H13BrN2O2S/c11-9-5-1-2-6-10(9)12-16(14,15)13-7-3-4-8-13/h1-2,5-6,12H,3-4,7-8H2
• InChIKey: SKZKXVWQIHWABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-(2-bromophenyl)pyrrolidine-1-sulfonamide
• Synonyms: N-(2-bromophenyl)pyrrolidine-1-sulfonamide

Database IDs

• MDL Number: MFCD11171792
• PubChem SID: 164293505
• PubChem CID: 28785182

CALCULATED PROPERTIES

• Acid pKa: 9.515366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5121948
• LogD (pH = 7.4): 1.509295
• Log P: 1.5122328
• Molar Refractivity: 66.4731 cm^3
• Polarizability: 26.670343 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.575

Product Information

• Purity: 95%