5-amino-2-chloro-N-(4-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 229495
• Molecular Formular: C13H13ClN2O3S
• Molecular Mass: 312.77192
• Monoisotopic Mass: 312.03354097
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1Cl
• InChI: InChI=1S/C13H13ClN2O3S/c1-19-11-5-3-10(4-6-11)16-20(17,18)13-8-9(15)2-7-12(13)14/h2-8,16H,15H2,1H3
• InChIKey: OEFNCYQPHOWNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02697412
• PubChem SID: 164285405
• PubChem CID: 3521355

CALCULATED PROPERTIES

• Acid pKa: 7.299877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0722032
• LogD (pH = 7.4): 1.7826643
• Log P: 2.0783587
• Molar Refractivity: 78.8586 cm^3
• Polarizability: 30.78113 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.408

Product Information

• Purity: 95%