N-(3-aminophenyl)-4-chlorobenzene-1-sulfonamide

• ChemBase ID: 255498
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: S(=O)(=O)(Nc1cc(N)ccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C12H11ClN2O2S/c13-9-4-6-12(7-5-9)18(16,17)15-11-3-1-2-10(14)8-11/h1-8,15H,14H2
• InChIKey: MCSMTIBRQPYMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-4-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-aminophenyl)-4-chlorobenzenesulfonamide
• Synonyms: N-(3-aminophenyl)-4-chlorobenzenesulfonamide

Database IDs

• MDL Number: MFCD09729388
• PubChem SID: 164311408
• PubChem CID: 16782686

CALCULATED PROPERTIES

• Acid pKa: 7.830361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2213793
• LogD (pH = 7.4): 2.1167848
• Log P: 2.2360299
• Molar Refractivity: 72.3954 cm^3
• Polarizability: 28.22724 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.368

Product Information

• Purity: 95%