N-(2-aminoethyl)-2,5-dibromobenzene-1-sulfonamide

• ChemBase ID: 272821
• Molecular Formular: C8H10Br2N2O2S
• Molecular Mass: 358.0502
• Monoisotopic Mass: 355.88297257
• SMILES: S(=O)(=O)(c1cc(ccc1Br)Br)NCCN
• Canonical SMILES: NCCNS(=O)(=O)c1cc(Br)ccc1Br
• InChI: InChI=1S/C8H10Br2N2O2S/c9-6-1-2-7(10)8(5-6)15(13,14)12-4-3-11/h1-2,5,12H,3-4,11H2
• InChIKey: AXQBKFCJWIZQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2,5-dibromobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)-2,5-dibromobenzenesulfonamide
• Synonyms: N-(2-aminoethyl)-2,5-dibromobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11189705
• PubChem SID: 164328731
• PubChem CID: 28941788

CALCULATED PROPERTIES

• Acid pKa: 8.4803505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3544072
• LogD (pH = 7.4): -0.043249507
• Log P: 0.8470154
• Molar Refractivity: 66.308 cm^3
• Polarizability: 26.77745 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%