4-methyl-3-[4-(trichloroprop-2-enamido)benzenesulfonamido]thiophene-2-carboxylic acid

• ChemBase ID: 81695
• Molecular Formular: C15H11Cl3N2O5S2
• Molecular Mass: 469.74724
• Monoisotopic Mass: 467.9174965
• SMILES: S(=O)(=O)(c1ccc(cc1)NC(=O)C(=C(Cl)Cl)Cl)Nc1c(scc1C)C(=O)O
• Canonical SMILES: ClC(=C(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1c(C)csc1C(=O)O)Cl)Cl
• InChI: InChI=1S/C15H11Cl3N2O5S2/c1-7-6-26-12(15(22)23)11(7)20-27(24,25)9-4-2-8(3-5-9)19-14(21)10(16)13(17)18/h2-6,20H,1H3,(H,19,21)(H,22,23)
• InChIKey: BZPMTAVYUCWHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[4-(trichloroprop-2-enamido)benzenesulfonamido]thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-methyl-3-[4-(trichloroprop-2-enamido)benzenesulfonamido]thiophene-2-carboxylic acid
• Synonyms: 4-methyl-3-[({4-[(2,3,3-trichloroacryloyl)amino]phenyl}sulphonyl)amino]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00111729
• PubChem SID: 162068814
• PubChem CID: 2777634

CALCULATED PROPERTIES

• Acid pKa: 3.8147206
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.991176
• LogD (pH = 7.4): 0.22151509
• Log P: 3.6820807
• Molar Refractivity: 116.7791 cm^3
• Polarizability: 40.363754 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true