3-(dimethylsulfamoyl)-4-methoxy-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide

• ChemBase ID: 83372
• Molecular Formular: C12H15Cl3N2O5S
• Molecular Mass: 405.6819
• Monoisotopic Mass: 403.97672563
• SMILES: S(=O)(=O)(c1cc(ccc1OC)C(=O)NC(C(Cl)(Cl)Cl)O)N(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(C)C)C(=O)NC(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C12H15Cl3N2O5S/c1-17(2)23(20,21)9-6-7(4-5-8(9)22-3)10(18)16-11(19)12(13,14)15/h4-6,11,19H,1-3H3,(H,16,18)
• InChIKey: IWUDDTFYECBIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)-4-methoxy-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
• IUPAC Traditional name: 3-(dimethylsulfamoyl)-4-methoxy-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
• Synonyms: N1-(2,2,2-trichloro-1-hydroxyethyl)-3-[(dimethylamino)sulphonyl]-4-methoxybenzamide

Database IDs

• MDL Number: MFCD00099446
• PubChem SID: 162070490
• PubChem CID: 2780188

CALCULATED PROPERTIES

• Acid pKa: 10.974788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1542044
• LogD (pH = 7.4): 1.1540904
• Log P: 1.1542059
• Molar Refractivity: 89.432 cm^3
• Polarizability: 34.845234 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true