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

• ChemBase ID: 35050
• 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: 2-(2,1,3-benzothiadiazole-4-sulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2,1,3-benzothiadiazole-4-sulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD03301374
• PubChem SID: 160998357
• PubChem CID: 3453934

CALCULATED PROPERTIES

• Acid pKa: 3.3238378
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4893265
• LogD (pH = 7.4): -0.78049237
• Log P: 2.6496556
• Molar Refractivity: 88.7925 cm^3
• Polarizability: 35.772667 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