4-(2λ4,1,3-benzothiadiazole-4-sulfonamido)butanoic acid

• ChemBase ID: 228670
• Molecular Formular: C10H11N3O4S2
• Molecular Mass: 301.34204
• Monoisotopic Mass: 301.01909785
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C10H11N3O4S2/c14-9(15)5-2-6-11-19(16,17)8-4-1-3-7-10(8)13-18-12-7/h1,3-4,11H,2,5-6H2,(H,14,15)
• InChIKey: HEACSBBFPRPHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2λ^4,1,3-benzothiadiazole-4-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-(2λ^4,1,3-benzothiadiazole-4-sulfonamido)butanoic acid
• Synonyms: 4-{[(3-carboxypropyl)amino]sulfonyl}-2,1,3-benzothiadiazol

Database IDs

• MDL Number: MFCD02724922
• PubChem SID: 164284580
• PubChem CID: 1728632

CALCULATED PROPERTIES

• Acid pKa: 2.8874712
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.73041385
• LogD (pH = 7.4): -1.6621501
• Log P: 1.8336563
• Molar Refractivity: 72.6684 cm^3
• Polarizability: 27.667652 Å^3
• Polar Surface Area: 108.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%