N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide

• ChemBase ID: 526837
• Molecular Formular: C12H19N3O4S2
• Molecular Mass: 333.42696
• Monoisotopic Mass: 333.0816981
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(CNS(=O)(=O)c1cccs1)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C12H19N3O4S2/c16-10-7-13-4-3-9(10)6-14-11(17)8-15-21(18,19)12-2-1-5-20-12/h1-2,5,9-10,13,15-16H,3-4,6-8H2,(H,14,17)/t9-,10+/m0/s1
• InChIKey: SXVQOJBTEXGDEU-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide
• Synonyms: N~1~-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-N~2~-(2-thienylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.684279
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.4186153
• LogD (pH = 7.4): -3.1754386
• Log P: -2.0846272
• Molar Refractivity: 78.4189 cm^3
• Polarizability: 31.791178 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.35
• LOG S: -1.79
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 5