N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-{[(2-chlorophenyl)methyl]amino}acetamide; oxalic acid

• ChemBase ID: 232480
• Molecular Formular: C21H25Cl2N3O7S
• Molecular Mass: 534.4101
• Monoisotopic Mass: 533.07902652
• SMILES: S(=O)(=O)(c1cc(NC(=O)CNCc2c(Cl)cccc2)c(cc1)Cl)N(CC)CC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)CNCc1ccccc1Cl)Cl)CC
• InChI: InChI=1S/C19H23Cl2N3O3S.C2H2O4/c1-3-24(4-2)28(26,27)15-9-10-17(21)18(11-15)23-19(25)13-22-12-14-7-5-6-8-16(14)20;3-1(4)2(5)6/h5-11,22H,3-4,12-13H2,1-2H3,(H,23,25);(H,3,4)(H,5,6)
• InChIKey: MTBKYXBSKUNEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-{[(2-chlorophenyl)methyl]amino}acetamide; oxalic acid
• IUPAC Traditional name: N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-{[(2-chlorophenyl)methyl]amino}acetamide; oxalic acid
• Synonyms: 2-(2-Chloro-benzylamino)-N-(2-chloro-5-diethylsulfamoyl-phenyl)-acetamide; compound with oxalic acid

Database IDs

• MDL Number: MFCD07284899
• PubChem SID: 164288390
• PubChem CID: 16241937

CALCULATED PROPERTIES

• Acid pKa: 11.949669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5092937
• LogD (pH = 7.4): 3.105439
• Log P: 3.418968
• Molar Refractivity: 114.726 cm^3
• Polarizability: 44.611347 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.851

Product Information

• Purity: 95%
• Salt Data: C2O4H2