N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase ID: 473555
• Molecular Formular: C13H15N3O3S2
• Molecular Mass: 325.4065
• Monoisotopic Mass: 325.05548336
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2cc3c(nsn3)cc2)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)C1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C13H15N3O3S2/c17-13(6-10-3-4-21(18,19)8-10)14-7-9-1-2-11-12(5-9)16-20-15-11/h1-2,5,10H,3-4,6-8H2,(H,14,17)
• InChIKey: JNVOPSBVCYLSHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1,1-dioxidotetrahydro-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.472356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18333928
• LogD (pH = 7.4): 0.18333946
• Log P: 0.1833395
• Molar Refractivity: 80.4599 cm^3
• Polarizability: 32.3853 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.47
• LOG S: -2.48
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 4