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

• ChemBase ID: 228672
• Molecular Formular: C15H13N3O4S2
• Molecular Mass: 363.41142
• Monoisotopic Mass: 363.03474791
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccc2c1nsn2)Cc1ccccc1
• InChI: InChI=1S/C15H13N3O4S2/c19-15(20)12(9-10-5-2-1-3-6-10)18-24(21,22)13-8-4-7-11-14(13)17-23-16-11/h1-8,12,18H,9H2,(H,19,20)
• InChIKey: FVOBEGVUELSHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-(2λ^4,1,3-benzothiadiazole-4-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-phenyl-2-(2λ^4,1,3-benzothiadiazole-4-sulfonamido)propanoic acid
• Synonyms: 7-{[(1-carboxy-2-phenylethyl)amino]sulfonyl}-2,1,3-benzothiadiazol

Database IDs

• MDL Number: MFCD02724938
• PubChem SID: 164284582
• PubChem CID: 3453934

CALCULATED PROPERTIES

• Acid pKa: 2.7325804
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8340767
• LogD (pH = 7.4): 0.024654765
• Log P: 3.533073
• Molar Refractivity: 92.3269 cm^3
• Polarizability: 35.32936 Å^3
• Polar Surface Area: 108.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.746

Product Information

• Purity: 95%