(3S,4S)-1-(2,1,3-benzothiadiazole-4-sulfonyl)piperidine-3,4-diol

• ChemBase ID: 575293
• Molecular Formular: C11H13N3O4S2
• Molecular Mass: 315.36862
• Monoisotopic Mass: 315.03474791
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)S(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C11H13N3O4S2/c15-8-4-5-14(6-9(8)16)20(17,18)10-3-1-2-7-11(10)13-19-12-7/h1-3,8-9,15-16H,4-6H2/t8-,9-/m0/s1
• InChIKey: FGFUVVIREHSFPX-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,1,3-benzothiadiazole-4-sulfonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(2,1,3-benzothiadiazole-4-sulfonyl)piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.623744
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.20197734
• LogD (pH = 7.4): -0.20197758
• Log P: -0.20197733
• Molar Refractivity: 73.3131 cm^3
• Polarizability: 29.921608 Å^3
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.25
• LOG S: -1.71
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 1