3-[(2,1,3-benzothiadiazol-5-ylmethyl)(ethyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 575683
• Molecular Formular: C13H17N3O2S2
• Molecular Mass: 311.42298
• Monoisotopic Mass: 311.0762188
• SMILES: S1(=O)(=O)CC(N(Cc2cc3c(nsn3)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C13H17N3O2S2/c1-2-16(11-5-6-20(17,18)9-11)8-10-3-4-12-13(7-10)15-19-14-12/h3-4,7,11H,2,5-6,8-9H2,1H3
• InChIKey: PDCZAWDIDZNOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,1,3-benzothiadiazol-5-ylmethyl)(ethyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(2,1,3-benzothiadiazol-5-ylmethyl)(ethyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl)(1,1-dioxidotetrahydro-3-thienyl)ethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.16272439
• LogD (pH = 7.4): 1.089214
• Log P: 1.1951632
• Molar Refractivity: 80.3827 cm^3
• Polarizability: 32.65889 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.23
• LOG S: -1.51
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4