5-chloro-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 459315
• Molecular Formular: C15H23ClN2O3S
• Molecular Mass: 346.87272
• Monoisotopic Mass: 346.11179129
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNS(=O)(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C15H23ClN2O3S/c1-3-18-8-4-5-12(11-18)10-17-22(19,20)15-9-13(16)6-7-14(15)21-2/h6-7,9,12,17H,3-5,8,10-11H2,1-2H3
• InChIKey: SQGNYICDBBREBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-chloro-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxybenzenesulfonamide
• Synonyms: 5-chloro-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.01696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55991566
• LogD (pH = 7.4): 1.2024789
• Log P: 1.78183
• Molar Refractivity: 89.2995 cm^3
• Polarizability: 35.550133 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.54
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5