2-chloro-N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 229284
• Molecular Formular: C11H8ClN3O5S2
• Molecular Mass: 361.78132
• Monoisotopic Mass: 360.95939005
• SMILES: c1(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc(nc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncc(s1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H8ClN3O5S2/c12-5-9(16)14-11-13-6-10(21-11)22(19,20)8-3-1-7(2-4-8)15(17)18/h1-4,6H,5H2,(H,13,14,16)
• InChIKey: MSWLLKPVXVYPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-[5-(4-nitro-benzenesulfonyl)-thiazol-2-yl]-acetamide

Database IDs

• MDL Number: MFCD01474511
• PubChem SID: 164285194
• PubChem CID: 2172058

CALCULATED PROPERTIES

• Acid pKa: 10.419932
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1521525
• LogD (pH = 7.4): 2.1517637
• Log P: 2.1521575
• Molar Refractivity: 80.3727 cm^3
• Polarizability: 31.102215 Å^3
• Polar Surface Area: 121.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.763

Product Information

• Purity: 95%