6-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-1-ol

• ChemBase ID: 115824
• Molecular Formular: C12H15N3O3S
• Molecular Mass: 281.3308
• Monoisotopic Mass: 281.08341236
• SMILES: S(=O)(=O)(c1cc2n(cnc2cc1)O)N1CCCCC1
• Canonical SMILES: On1cnc2c1cc(cc2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H15N3O3S/c16-15-9-13-11-5-4-10(8-12(11)15)19(17,18)14-6-2-1-3-7-14/h4-5,8-9,16H,1-3,6-7H2
• InChIKey: MVQDUVNZEGDDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-1-ol
• IUPAC Traditional name: 6-(piperidine-1-sulfonyl)-1,3-benzodiazol-1-ol
• Synonyms: 6-(piperidin-1-ylsulfonyl)-1H-benzimidazol-1-ol

Database IDs

• MDL Number: MFCD04624237
• PubChem SID: 162100486
• PubChem CID: 2400431

CALCULATED PROPERTIES

• Acid pKa: 9.614558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48266473
• LogD (pH = 7.4): 0.48320395
• Log P: 0.490948
• Molar Refractivity: 72.2371 cm^3
• Polarizability: 29.029661 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.293
• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%; 95+%