N-(4-aminophenyl)-2,6-dichlorobenzene-1-sulfonamide

• ChemBase ID: 241080
• Molecular Formular: C12H10Cl2N2O2S
• Molecular Mass: 317.191
• Monoisotopic Mass: 315.98400393
• SMILES: S(=O)(=O)(c1c(Cl)cccc1Cl)Nc1ccc(N)cc1
• Canonical SMILES: Clc1cccc(c1S(=O)(=O)Nc1ccc(cc1)N)Cl
• InChI: InChI=1S/C12H10Cl2N2O2S/c13-10-2-1-3-11(14)12(10)19(17,18)16-9-6-4-8(15)5-7-9/h1-7,16H,15H2
• InChIKey: CYNLKHYCTVXKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2,6-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-aminophenyl)-2,6-dichlorobenzenesulfonamide
• Synonyms: N-(4-aminophenyl)-2,6-dichlorobenzenesulfonamide

Database IDs

• MDL Number: MFCD06364460
• PubChem SID: 164296990
• PubChem CID: 2561693

CALCULATED PROPERTIES

• Acid pKa: 6.953783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8161302
• LogD (pH = 7.4): 2.3809302
• Log P: 2.8400745
• Molar Refractivity: 77.2002 cm^3
• Polarizability: 30.19844 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.587

Product Information

• Purity: 95%