3-amino-N-(2-chlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 229465
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C12H11ClN2O2S/c13-11-6-1-2-7-12(11)15-18(16,17)10-5-3-4-9(14)8-10/h1-8,15H,14H2
• InChIKey: KAJGFQWVVOEZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-chlorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2-chlorophenyl)benzenesulfonamide
• Synonyms: 3-Amino-N-(2-chloro-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02708234
• PubChem SID: 164285375
• PubChem CID: 3694545

CALCULATED PROPERTIES

• Acid pKa: 8.867402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2356553
• LogD (pH = 7.4): 2.2231548
• Log P: 2.2360299
• Molar Refractivity: 72.3954 cm^3
• Polarizability: 28.228533 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.052

Product Information

• Purity: 95%