1-(2λ4,1,3-benzothiadiazole-4-sulfonyl)piperidine-2-carboxylic acid

• ChemBase ID: 228691
• Molecular Formular: C12H13N3O4S2
• Molecular Mass: 327.37932
• Monoisotopic Mass: 327.03474791
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1c2nsnc2ccc1
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C12H13N3O4S2/c16-12(17)9-5-1-2-7-15(9)21(18,19)10-6-3-4-8-11(10)14-20-13-8/h3-4,6,9H,1-2,5,7H2,(H,16,17)
• InChIKey: FLJHGZDAZQSIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2λ^4,1,3-benzothiadiazole-4-sulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2λ^4,1,3-benzothiadiazole-4-sulfonyl)piperidine-2-carboxylic acid
• Synonyms: 7-[(2-carboxypiperidin-1-yl)sulfonyl]-2,1,3-benzothiadiazol

Database IDs

• MDL Number: MFCD02724921
• PubChem SID: 164284601
• PubChem CID: 660770

CALCULATED PROPERTIES

• Acid pKa: 2.5724123
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23717366
• LogD (pH = 7.4): -0.9141649
• Log P: 2.5939808
• Molar Refractivity: 79.998 cm^3
• Polarizability: 30.60359 Å^3
• Polar Surface Area: 99.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.433

Product Information

• Purity: 95%