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

• ChemBase ID: 14320
• Molecular Formular: C10H11N3O4S2
• Molecular Mass: 301.34204
• Monoisotopic Mass: 301.01909785
• SMILES: c12c(S(=O)(=O)NCCCC(=O)O)cccc1nsn2
• 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-(2,1,3-benzothiadiazole-4-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-(2,1,3-benzothiadiazole-4-sulfonamido)butanoic acid
• Synonyms: 4-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD02230840
• PubChem SID: 160977627
• PubChem CID: 1728632

CALCULATED PROPERTIES

• Acid pKa: 3.4864597
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0545672
• LogD (pH = 7.4): -2.4382033
• Log P: 0.95023894
• Molar Refractivity: 69.134 cm^3
• Polarizability: 28.098555 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false