N-(4-amino-2,6-dichlorophenyl)-4-methanesulfonylbenzamide

• ChemBase ID: 254445
• Molecular Formular: C14H12Cl2N2O3S
• Molecular Mass: 359.22768
• Monoisotopic Mass: 357.99456861
• SMILES: S(=O)(=O)(c1ccc(C(=O)Nc2c(cc(cc2Cl)N)Cl)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)C)Nc1c(Cl)cc(cc1Cl)N
• InChI: InChI=1S/C14H12Cl2N2O3S/c1-22(20,21)10-4-2-8(3-5-10)14(19)18-13-11(15)6-9(17)7-12(13)16/h2-7H,17H2,1H3,(H,18,19)
• InChIKey: SRHJOMOOVXXVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2,6-dichlorophenyl)-4-methanesulfonylbenzamide
• IUPAC Traditional name: N-(4-amino-2,6-dichlorophenyl)-4-methanesulfonylbenzamide
• Synonyms: N-(4-amino-2,6-dichlorophenyl)-4-(methylsulfonyl)benzamide

Database IDs

• MDL Number: MFCD09045324
• PubChem SID: 164310355
• PubChem CID: 16772992

CALCULATED PROPERTIES

• Acid pKa: 9.696675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2840664
• LogD (pH = 7.4): 2.282517
• Log P: 2.2846026
• Molar Refractivity: 89.9051 cm^3
• Polarizability: 33.92653 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 0.571

Product Information

• Purity: 95%