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

• ChemBase ID: 229669
• Molecular Formular: C13H13ClN2O3S
• Molecular Mass: 312.77192
• Monoisotopic Mass: 312.03354097
• SMILES: S(=O)(=O)(c1cc(N)ccc1OC)Nc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)Cl)N
• InChI: InChI=1S/C13H13ClN2O3S/c1-19-12-7-4-10(15)8-13(12)20(17,18)16-11-5-2-9(14)3-6-11/h2-8,16H,15H2,1H3
• InChIKey: MBEIPMUAHISZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(4-chlorophenyl)-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(4-chlorophenyl)-2-methoxybenzenesulfonamide
• Synonyms: 5-Amino-N-(4-chloro-phenyl)-2-methoxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD03970380
• PubChem SID: 164285579
• PubChem CID: 3388854

CALCULATED PROPERTIES

• Acid pKa: 7.0134115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.065078
• LogD (pH = 7.4): 1.648791
• Log P: 2.0783587
• Molar Refractivity: 78.8586 cm^3
• Polarizability: 30.755768 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.186

Product Information

• Purity: 95%