N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase ID: 365265
• Molecular Formular: C24H24N4O5S2
• Molecular Mass: 512.60116
• Monoisotopic Mass: 512.11881189
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(S(=O)(=O)c1cccc2c1nsn2)Cc1cccnc1
• InChI: InChI=1S/C24H24N4O5S2/c1-31-22-12-17(7-8-21(22)33-19-9-11-32-16-19)14-28(15-18-4-3-10-25-13-18)35(29,30)23-6-2-5-20-24(23)27-34-26-20/h2-8,10,12-13,19H,9,11,14-16H2,1H3
• InChIKey: OFPJOXWCRITAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC Traditional name: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
• Synonyms: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.9160633
• LogD (pH = 7.4): 2.98642
• Log P: 2.9874153
• Molar Refractivity: 132.0965 cm^3
• Polarizability: 52.6077 Å^3
• Polar Surface Area: 103.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 2.82
• LOG S: -1.73
• Polar Surface Area: 103.74 Å^2
• Rotatable Bonds: 7