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

• ChemBase ID: 333621
• Molecular Formular: C14H21ClN2O3S
• Molecular Mass: 332.84614
• Monoisotopic Mass: 332.09614122
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNS(=O)(=O)c1cc(C)c(cc1C)Cl
• InChI: InChI=1S/C14H21ClN2O3S/c1-9-6-14(10(2)5-12(9)15)21(19,20)17-7-11-3-4-16-8-13(11)18/h5-6,11,13,16-18H,3-4,7-8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: VPLCLHIUIAUGPB-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001649
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6532729
• LogD (pH = 7.4): -0.48868105
• Log P: 1.1034878
• Molar Refractivity: 84.2369 cm^3
• Polarizability: 33.521732 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.04
• LOG S: -2.36
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3