N-(2-aminoethyl)-4-bromobenzene-1-sulfonamide

• ChemBase ID: 89961
• Molecular Formular: C8H11BrN2O2S
• Molecular Mass: 279.15414
• Monoisotopic Mass: 277.9724606
• SMILES: Brc1ccc(cc1)S(=O)(=O)NCCN
• Canonical SMILES: NCCNS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H11BrN2O2S/c9-7-1-3-8(4-2-7)14(12,13)11-6-5-10/h1-4,11H,5-6,10H2
• InChIKey: VSTXANIIZJECGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-bromobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)-4-bromobenzenesulfonamide
• Synonyms: N-(2-Aminoethyl)-4-bromobenzenesulfonamide; N-(2-Aminoethyl)-4-bromobenzenesulphonamide 96%; N-(2-AMINOETHYL) 4-BROMOBENZENESULFONAMIDE

Database IDs

• CAS Number: 90002-56-5
• MDL Number: MFCD06659916
• PubChem SID: 162076816
• PubChem CID: 7213236

CALCULATED PROPERTIES

• Acid pKa: 9.746586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.157792
• LogD (pH = 7.4): -0.9315425
• Log P: 0.3362062
• Molar Refractivity: 58.6852 cm^3
• Polarizability: 23.710571 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%