3-amino-N-(4-chlorophenyl)-4-hydroxybenzene-1-sulfonamide

• ChemBase ID: 229528
• Molecular Formular: C12H11ClN2O3S
• Molecular Mass: 298.74534
• Monoisotopic Mass: 298.0178909
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)N)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)O
• InChI: InChI=1S/C12H11ClN2O3S/c13-8-1-3-9(4-2-8)15-19(17,18)10-5-6-12(16)11(14)7-10/h1-7,15-16H,14H2
• InChIKey: NJGWXPZMFHRVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-chlorophenyl)-4-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(4-chlorophenyl)-4-hydroxybenzenesulfonamide
• Synonyms: 3-Amino-N-(4-chloro-phenyl)-4-hydroxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704620
• PubChem SID: 164285438
• PubChem CID: 3565863

CALCULATED PROPERTIES

• Acid pKa: 8.020964
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.930981
• LogD (pH = 7.4): 1.849555
• Log P: 1.9324645
• Molar Refractivity: 74.3763 cm^3
• Polarizability: 28.856033 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.441

Product Information

• Purity: 95%