ethyl 2-(2,1,3-benzothiadiazole-4-sulfonamido)acetate

• ChemBase ID: 82761
• Molecular Formular: C10H11N3O4S2
• Molecular Mass: 301.34204
• Monoisotopic Mass: 301.01909785
• SMILES: S(=O)(=O)(c1cccc2nsnc12)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C10H11N3O4S2/c1-2-17-9(14)6-11-19(15,16)8-5-3-4-7-10(8)13-18-12-7/h3-5,11H,2,6H2,1H3
• InChIKey: VYLHEMDLSGJXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,1,3-benzothiadiazole-4-sulfonamido)acetate
• IUPAC Traditional name: ethyl 2-(2,1,3-benzothiadiazole-4-sulfonamido)acetate
• Synonyms: ethyl 2-[(2,1,3-benzothiadiazol-4-ylsulphonyl)amino]acetate

Database IDs

• CAS Number: 175203-25-5
• MDL Number: MFCD00068053
• PubChem SID: 162069880
• PubChem CID: 2779057

CALCULATED PROPERTIES

• Acid pKa: 8.990723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92714274
• LogD (pH = 7.4): 0.91753215
• Log P: 0.927267
• Molar Refractivity: 69.1973 cm^3
• Polarizability: 28.336716 Å^3
• Polar Surface Area: 98.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true