N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2,5-dimethoxybenzene-1-sulfonamide

• ChemBase ID: 598350
• Molecular Formular: C14H22N2O5S
• Molecular Mass: 330.39988
• Monoisotopic Mass: 330.12494281
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC[C@@H]1CCNC[C@H]1O)OC
• InChI: InChI=1S/C14H22N2O5S/c1-20-11-3-4-13(21-2)14(7-11)22(18,19)16-8-10-5-6-15-9-12(10)17/h3-4,7,10,12,15-17H,5-6,8-9H2,1-2H3/t10-,12+/m0/s1
• InChIKey: GILNNFRBQCQWQA-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2,5-dimethoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2,5-dimethoxybenzenesulfonamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-2,5-dimethoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.729583
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.5957365
• LogD (pH = 7.4): -2.4171855
• Log P: -1.0912305
• Molar Refractivity: 82.2761 cm^3
• Polarizability: 33.174778 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.5
• LOG S: -1.03
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5