3,4-diamino-N-(4-chlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 229902
• Molecular Formular: C12H12ClN3O2S
• Molecular Mass: 297.76058
• Monoisotopic Mass: 297.03387532
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)N)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)N
• InChI: InChI=1S/C12H12ClN3O2S/c13-8-1-3-9(4-2-8)16-19(17,18)10-5-6-11(14)12(15)7-10/h1-7,16H,14-15H2
• InChIKey: OGXGXTKKQXKKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-N-(4-chlorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3,4-diamino-N-(4-chlorophenyl)benzenesulfonamide
• Synonyms: 3,4-Diamino-N-(4-chloro-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02725476
• PubChem SID: 164285812
• PubChem CID: 4524039

CALCULATED PROPERTIES

• Acid pKa: 8.379682
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4063071
• LogD (pH = 7.4): 1.3689798
• Log P: 1.4071039
• Molar Refractivity: 77.0958 cm^3
• Polarizability: 29.3683 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.49

Product Information

• Purity: 95%