3,4-diamino-N-(2-chlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 229451
• Molecular Formular: C12H12ClN3O2S
• Molecular Mass: 297.76058
• Monoisotopic Mass: 297.03387532
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc(c(cc1)N)N
• Canonical SMILES: Clc1ccccc1NS(=O)(=O)c1ccc(c(c1)N)N
• InChI: InChI=1S/C12H12ClN3O2S/c13-9-3-1-2-4-12(9)16-19(17,18)8-5-6-10(14)11(15)7-8/h1-7,16H,14-15H2
• InChIKey: AOGHWVVQPRDCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-N-(2-chlorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3,4-diamino-N-(2-chlorophenyl)benzenesulfonamide
• Synonyms: 3,4-Diamino-N-(2-chloro-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02700611
• PubChem SID: 164285361
• PubChem CID: 3766596

CALCULATED PROPERTIES

• Acid pKa: 9.344697
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4067916
• LogD (pH = 7.4): 1.4027579
• Log P: 1.4071039
• Molar Refractivity: 77.0958 cm^3
• Polarizability: 29.385262 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.93

Product Information

• Purity: 95%