6-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-1H-1,2,3-benzotriazol-1-ol

• ChemBase ID: 236643
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2n(nnc2cc1)O
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c1ccc2c(c1)n(O)nn2
• InChI: InChI=1S/C13H18N4O3S/c1-9-5-10(2)8-16(7-9)21(19,20)11-3-4-12-13(6-11)17(18)15-14-12/h3-4,6,9-10,18H,5,7-8H2,1-2H3
• InChIKey: GOEBFSMTHRKBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-1H-1,2,3-benzotriazol-1-ol
• IUPAC Traditional name: 6-(3,5-dimethylpiperidin-1-ylsulfonyl)-1,2,3-benzotriazol-1-ol
• Synonyms: 6-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-1H-1,2,3-benzotriazol-1-ol

Database IDs

• MDL Number: MFCD06345724
• PubChem SID: 164292553
• PubChem CID: 3790389

CALCULATED PROPERTIES

• Acid pKa: 5.878089
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1114951
• LogD (pH = 7.4): -0.21531701
• Log P: 1.2626718
• Molar Refractivity: 89.1785 cm^3
• Polarizability: 31.855854 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.114

Product Information

• Purity: 95%