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

• ChemBase ID: 35053
• Molecular Formular: C12H13N3O4S2
• Molecular Mass: 327.37932
• Monoisotopic Mass: 327.03474791
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C12H13N3O4S2/c16-12(17)8-4-6-15(7-5-8)21(18,19)10-3-1-2-9-11(10)14-20-13-9/h1-3,8H,4-7H2,(H,16,17)
• InChIKey: NNOFFXJMRVMQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazole-4-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazole-4-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,1,3-Benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03287965
• PubChem SID: 160998360
• PubChem CID: 2065900

CALCULATED PROPERTIES

• Acid pKa: 3.5609193
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.68967086
• LogD (pH = 7.4): -2.1129138
• Log P: 1.2433684
• Molar Refractivity: 76.8736 cm^3
• Polarizability: 31.0378 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false