N-(2-bromophenyl)morpholine-4-sulfonamide

• ChemBase ID: 237835
• Molecular Formular: C10H13BrN2O3S
• Molecular Mass: 321.19082
• Monoisotopic Mass: 319.98302529
• SMILES: S(=O)(=O)(N1CCOCC1)Nc1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1NS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H13BrN2O3S/c11-9-3-1-2-4-10(9)12-17(14,15)13-5-7-16-8-6-13/h1-4,12H,5-8H2
• InChIKey: IKDITDJKNVLGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)morpholine-4-sulfonamide
• IUPAC Traditional name: N-(2-bromophenyl)morpholine-4-sulfonamide
• Synonyms: N-(2-bromophenyl)morpholine-4-sulfonamide

Database IDs

• MDL Number: MFCD11171793
• PubChem SID: 164293745
• PubChem CID: 28785185

CALCULATED PROPERTIES

• Acid pKa: 9.492884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88789576
• LogD (pH = 7.4): 0.884842
• Log P: 0.8879349
• Molar Refractivity: 68.0066 cm^3
• Polarizability: 27.082914 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%