N-(4-amino-2-bromophenyl)-N-methanesulfonylmethanesulfonamide

• ChemBase ID: 264863
• Molecular Formular: C8H11BrN2O4S2
• Molecular Mass: 343.21794
• Monoisotopic Mass: 341.93436084
• SMILES: N(S(=O)(=O)C)(S(=O)(=O)C)c1c(cc(cc1)N)Br
• Canonical SMILES: Nc1ccc(c(c1)Br)N(S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C8H11BrN2O4S2/c1-16(12,13)11(17(2,14)15)8-4-3-6(10)5-7(8)9/h3-5H,10H2,1-2H3
• InChIKey: QHDGUABJZAUFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-bromophenyl)-N-methanesulfonylmethanesulfonamide
• IUPAC Traditional name: N-(4-amino-2-bromophenyl)-N-methanesulfonylmethanesulfonamide
• Synonyms: N-(4-amino-2-bromophenyl)-N-methanesulfonylmethanesulfonamide

Database IDs

• MDL Number: MFCD14705655
• PubChem SID: 164320773
• PubChem CID: 47002307

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2303554
• LogD (pH = 7.4): -0.2301439
• Log P: -0.23014121
• Molar Refractivity: 68.2313 cm^3
• Polarizability: 27.74443 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.588

Product Information

• Purity: 95%