N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase ID: 336172
• Molecular Formular: C21H19F3N6O3S3
• Molecular Mass: 556.6041696
• Monoisotopic Mass: 556.06328616
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)NCc1n(c(nn1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)n1c(nnc1SCC1CCCO1)CNS(=O)(=O)c1cccc2c1nsn2)(F)F
• InChI: InChI=1S/C21H19F3N6O3S3/c22-21(23,24)13-4-1-5-14(10-13)30-18(26-27-20(30)34-12-15-6-3-9-33-15)11-25-36(31,32)17-8-2-7-16-19(17)29-35-28-16/h1-2,4-5,7-8,10,15,25H,3,6,9,11-12H2
• InChIKey: ADNHNYRBIJGTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC Traditional name: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide
• Synonyms: N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.998703
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.8960176
• LogD (pH = 7.4): 3.886593
• Log P: 3.8961532
• Molar Refractivity: 142.363 cm^3
• Polarizability: 51.13561 Å^3
• Polar Surface Area: 111.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 3.92
• LOG S: -5.65
• Polar Surface Area: 111.89 Å^2
• Rotatable Bonds: 7