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

• ChemBase ID: 228671
• Molecular Formular: C11H13N3O4S3
• Molecular Mass: 347.43362
• Monoisotopic Mass: 347.00681891
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C11H13N3O4S3/c1-19-6-5-8(11(15)16)14-21(17,18)9-4-2-3-7-10(9)13-20-12-7/h2-4,8,14H,5-6H2,1H3,(H,15,16)
• InChIKey: SUDACGGCBAXTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02724939
• PubChem SID: 164284581
• PubChem CID: 2920501

CALCULATED PROPERTIES

• Acid pKa: 2.6292002
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.257165
• LogD (pH = 7.4): -0.98650926
• Log P: 2.5281749
• Molar Refractivity: 84.7966 cm^3
• Polarizability: 32.550224 Å^3
• Polar Surface Area: 108.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.476

Product Information

• Purity: 95%