5-amino-N-(2-bromo-5-methylphenyl)-2-chlorobenzene-1-sulfonamide

• ChemBase ID: 229977
• Molecular Formular: C13H12BrClN2O2S
• Molecular Mass: 375.66858
• Monoisotopic Mass: 373.94913831
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)Nc1c(ccc(c1)C)Br
• Canonical SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1cc(N)ccc1Cl)Br
• InChI: InChI=1S/C13H12BrClN2O2S/c1-8-2-4-10(14)12(6-8)17-20(18,19)13-7-9(16)3-5-11(13)15/h2-7,17H,16H2,1H3
• InChIKey: LDISQJQGSJXSLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(2-bromo-5-methylphenyl)-2-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(2-bromo-5-methylphenyl)-2-chlorobenzenesulfonamide
• Synonyms: 5-Amino-N-(2-bromo-5-methyl-phenyl)-2-chloro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03483848
• PubChem SID: 164285887
• PubChem CID: 3773027

CALCULATED PROPERTIES

• Acid pKa: 8.394081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5176065
• LogD (pH = 7.4): 3.4812603
• Log P: 3.5182037
• Molar Refractivity: 85.0594 cm^3
• Polarizability: 32.872528 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.318

Product Information

• Purity: 95%