N-[2-(1-ethylpiperidin-3-yl)ethyl]-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 843204
• Molecular Formular: C16H26N2O3S
• Molecular Mass: 326.45424
• Monoisotopic Mass: 326.1664137
• SMILES: S(=O)(=O)(c1c(OC)cccc1)NCCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CCNS(=O)(=O)c1ccccc1OC
• InChI: InChI=1S/C16H26N2O3S/c1-3-18-12-6-7-14(13-18)10-11-17-22(19,20)16-9-5-4-8-15(16)21-2/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3
• InChIKey: OLHYJJHHKHHWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -2.84
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.2367003
• LogD (pH = 7.4): 0.38078335
• Log P: 1.5854422
• Molar Refractivity: 89.1945 cm^3
• Polarizability: 35.49468 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.728039
• H Acceptors: 4