3-(piperidin-3-yl)-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione hydrochloride

• ChemBase ID: 62574
• Molecular Formular: C12H16ClN3O2S
• Molecular Mass: 301.79234
• Monoisotopic Mass: 301.06517545
• SMILES: S1(=O)(=O)NC(=Nc2c1cccc2)C1CNCCC1.Cl
• Canonical SMILES: O=S1(=O)NC(=Nc2c1cccc2)C1CCCNC1.Cl
• InChI: InChI=1S/C12H15N3O2S.ClH/c16-18(17)11-6-2-1-5-10(11)14-12(15-18)9-4-3-7-13-8-9;/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15);1H
• InChIKey: LUTMPYPLHXLDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-3-yl)-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(piperidin-3-yl)-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione hydrochloride
• Synonyms: 3-Piperidin-3-yl-2H-benzo[1,2,4]thiadiazine 1,1-dioxide hydrochloride

Database IDs

• MDL Number: MFCD21606018
• PubChem SID: 162028313
• PubChem CID: 71298763

CALCULATED PROPERTIES

• Acid pKa: 7.285193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9189461
• LogD (pH = 7.4): -0.5172243
• Log P: -0.34542102
• Molar Refractivity: 70.747 cm^3
• Polarizability: 27.442734 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false