N-(4-amino-2-chlorophenyl)-3-methanesulfonylbenzamide

• ChemBase ID: 254402
• Molecular Formular: C14H13ClN2O3S
• Molecular Mass: 324.78262
• Monoisotopic Mass: 324.03354097
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2c(cc(N)cc2)Cl)ccc1)C
• Canonical SMILES: Nc1ccc(c(c1)Cl)NC(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C14H13ClN2O3S/c1-21(19,20)11-4-2-3-9(7-11)14(18)17-13-6-5-10(16)8-12(13)15/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: YRXPJZAAILNCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)-3-methanesulfonylbenzamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)-3-methanesulfonylbenzamide
• Synonyms: N-(4-amino-2-chlorophenyl)-3-(methylsulfonyl)benzamide

Database IDs

• MDL Number: MFCD09045626
• PubChem SID: 164310312
• PubChem CID: 16773286

CALCULATED PROPERTIES

• Acid pKa: 11.081072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6789515
• LogD (pH = 7.4): 1.6804515
• Log P: 1.6805578
• Molar Refractivity: 85.1003 cm^3
• Polarizability: 31.982878 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.6

Product Information

• Purity: 95%