2-chloro-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 117789
• Molecular Formular: C10H9ClN2O3S2
• Molecular Mass: 304.77306
• Monoisotopic Mass: 303.97431184
• SMILES: c1(nc2c(s1)cc(S(=O)(=O)C)cc2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C10H9ClN2O3S2/c1-18(15,16)6-2-3-7-8(4-6)17-10(12-7)13-9(14)5-11/h2-4H,5H2,1H3,(H,12,13,14)
• InChIKey: CEMFDSCWNXFPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-chloro-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD02317461
• PubChem SID: 162090148
• PubChem CID: 4051513

CALCULATED PROPERTIES

• Acid pKa: 10.55724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4130808
• LogD (pH = 7.4): 1.4127973
• Log P: 1.4130845
• Molar Refractivity: 70.2218 cm^3
• Polarizability: 28.437891 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.275

Product Information

• Purity: 95+%