2-[4-(2,1,3-benzothiadiazole-4-sulfonyl)morpholin-3-yl]-N-ethylacetamide

• ChemBase ID: 592607
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1C(CC(=O)NCC)COCC1
• Canonical SMILES: CCNC(=O)CC1COCCN1S(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C14H18N4O4S2/c1-2-15-13(19)8-10-9-22-7-6-18(10)24(20,21)12-5-3-4-11-14(12)17-23-16-11/h3-5,10H,2,6-9H2,1H3,(H,15,19)
• InChIKey: CPFGNTHWDMTYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzothiadiazole-4-sulfonyl)morpholin-3-yl]-N-ethylacetamide
• IUPAC Traditional name: 2-[4-(2,1,3-benzothiadiazole-4-sulfonyl)morpholin-3-yl]-N-ethylacetamide
• Synonyms: 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-morpholinyl]-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.551933
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5000618
• LogD (pH = 7.4): 0.5000618
• Log P: 0.5000618
• Molar Refractivity: 89.4879 cm^3
• Polarizability: 36.090237 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.42
• LOG S: -2.26
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 4