N-{4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}ethane-1-sulfonamide

• ChemBase ID: 703896
• Molecular Formular: C15H22N2O5S
• Molecular Mass: 342.41058
• Monoisotopic Mass: 342.12494281
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H22N2O5S/c1-3-23(21,22)16-12-6-4-11(5-7-12)14(19)17-9-8-15(2,20)13(18)10-17/h4-7,13,16,18,20H,3,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: DWDXSBQBAIPQLN-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}ethanesulfonamide
• Synonyms: N-(4-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}phenyl)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.192061
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9383622
• LogD (pH = 7.4): -0.9444393
• Log P: -0.9382838
• Molar Refractivity: 85.945 cm^3
• Polarizability: 33.803593 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.49
• LOG S: -2.59
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 3