N-[4-(benzenesulfonyl)thiophen-3-yl]-2-chloroacetamide

• ChemBase ID: 82450
• Molecular Formular: C12H10ClNO3S2
• Molecular Mass: 315.7957
• Monoisotopic Mass: 314.97906287
• SMILES: S(=O)(=O)(c1cscc1NC(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)Nc1cscc1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H10ClNO3S2/c13-6-12(15)14-10-7-18-8-11(10)19(16,17)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,14,15)
• InChIKey: YVAXWOREBZVAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(benzenesulfonyl)thiophen-3-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[4-(benzenesulfonyl)thiophen-3-yl]-2-chloroacetamide
• Synonyms: N1-[4-(phenylsulphonyl)-3-thienyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00105532
• PubChem SID: 162069569
• PubChem CID: 2778577

CALCULATED PROPERTIES

• Acid pKa: 11.300898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.133576
• LogD (pH = 7.4): 3.1335247
• Log P: 3.1335766
• Molar Refractivity: 76.3122 cm^3
• Polarizability: 29.855947 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true