2,5-diamino-N-(2-chlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 233346
• Molecular Formular: C12H12ClN3O2S
• Molecular Mass: 297.76058
• Monoisotopic Mass: 297.03387532
• SMILES: S(=O)(=O)(c1cc(N)ccc1N)Nc1c(Cl)cccc1
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)Nc1ccccc1Cl)N
• InChI: InChI=1S/C12H12ClN3O2S/c13-9-3-1-2-4-11(9)16-19(17,18)12-7-8(14)5-6-10(12)15/h1-7,16H,14-15H2
• InChIKey: JITPMZCIAFVJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diamino-N-(2-chlorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2,5-diamino-N-(2-chlorophenyl)benzenesulfonamide
• Synonyms: 2,5-diamino-N-(2-chlorophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD02704630
• PubChem SID: 164289256
• PubChem CID: 4987471

CALCULATED PROPERTIES

• Acid pKa: 8.80942
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3950375
• LogD (pH = 7.4): 1.3922828
• Log P: 1.4071039
• Molar Refractivity: 77.0958 cm^3
• Polarizability: 29.386133 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%