3-amino-N-(2-chlorophenyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 229808
• Molecular Formular: C13H13ClN2O3S
• Molecular Mass: 312.77192
• Monoisotopic Mass: 312.03354097
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C13H13ClN2O3S/c1-19-13-7-6-9(8-11(13)15)20(17,18)16-12-5-3-2-4-10(12)14/h2-8,16H,15H2,1H3
• InChIKey: LCPHYSLYTZUQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-chlorophenyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2-chlorophenyl)-4-methoxybenzenesulfonamide
• Synonyms: 3-Amino-N-(2-chloro-phenyl)-4-methoxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD03152729
• PubChem SID: 164285718
• PubChem CID: 3792083

CALCULATED PROPERTIES

• Acid pKa: 9.069931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0780025
• LogD (pH = 7.4): 2.0702245
• Log P: 2.0783587
• Molar Refractivity: 78.8586 cm^3
• Polarizability: 30.771635 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%