3-amino-N-(4-bromophenyl)-4-chlorobenzene-1-sulfonamide

• ChemBase ID: 229661
• Molecular Formular: C12H10BrClN2O2S
• Molecular Mass: 361.642
• Monoisotopic Mass: 359.93348825
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H10BrClN2O2S/c13-8-1-3-9(4-2-8)16-19(17,18)10-5-6-11(14)12(15)7-10/h1-7,16H,15H2
• InChIKey: QUQGALBBEJXJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-bromophenyl)-4-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(4-bromophenyl)-4-chlorobenzenesulfonamide
• Synonyms: 3-Amino-N-(4-bromo-phenyl)-4-chloro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03150311
• PubChem SID: 164285571
• PubChem CID: 3715706

CALCULATED PROPERTIES

• Acid pKa: 7.8162303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0029182
• LogD (pH = 7.4): 2.882392
• Log P: 3.0047824
• Molar Refractivity: 80.0182 cm^3
• Polarizability: 31.115507 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.679

Product Information

• Purity: 95%