4-(2-chloroacetamido)-N-(3-sulfamoylphenyl)benzamide

• ChemBase ID: 251658
• Molecular Formular: C15H14ClN3O4S
• Molecular Mass: 367.80736
• Monoisotopic Mass: 367.03935462
• SMILES: S(=O)(=O)(c1cc(NC(=O)c2ccc(NC(=O)CCl)cc2)ccc1)N
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C15H14ClN3O4S/c16-9-14(20)18-11-6-4-10(5-7-11)15(21)19-12-2-1-3-13(8-12)24(17,22)23/h1-8H,9H2,(H,18,20)(H,19,21)(H2,17,22,23)
• InChIKey: XQYFIWJMUSLKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetamido)-N-(3-sulfamoylphenyl)benzamide
• IUPAC Traditional name: 4-(2-chloroacetamido)-N-(3-sulfamoylphenyl)benzamide
• Synonyms: N-[3-(aminosulfonyl)phenyl]-4-[(chloroacetyl)amino]benzamide

Database IDs

• MDL Number: MFCD08271752
• PubChem SID: 164307568
• PubChem CID: 9317218

CALCULATED PROPERTIES

• Acid pKa: 9.796287
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4461955
• LogD (pH = 7.4): 1.4446199
• Log P: 1.4462155
• Molar Refractivity: 93.3656 cm^3
• Polarizability: 35.021652 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.061

Product Information

• Purity: 95%