N-benzyl[(5-methyl-2,1,3-benzothiadiazol-4-yl)amino]sulfonamide

• ChemBase ID: 373349
• Molecular Formular: C14H14N4O2S2
• Molecular Mass: 334.41656
• Monoisotopic Mass: 334.05581771
• SMILES: c12c(NS(=O)(=O)NCc3ccccc3)c(ccc1nsn2)C
• Canonical SMILES: Cc1ccc2c(c1NS(=O)(=O)NCc1ccccc1)nsn2
• InChI: InChI=1S/C14H14N4O2S2/c1-10-7-8-12-14(17-21-16-12)13(10)18-22(19,20)15-9-11-5-3-2-4-6-11/h2-8,15,18H,9H2,1H3
• InChIKey: YSMBGGTVZBDCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl[(5-methyl-2,1,3-benzothiadiazol-4-yl)amino]sulfonamide
• IUPAC Traditional name: N-benzyl[(5-methyl-2,1,3-benzothiadiazol-4-yl)amino]sulfonamide
• Synonyms: N-benzyl-N'-(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.224951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4948056
• LogD (pH = 7.4): 2.4423149
• Log P: 2.4955301
• Molar Refractivity: 86.5488 cm^3
• Polarizability: 34.817665 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -3.88
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3