N-benzyl[(1H-1,2,3-benzotriazol-5-yl)amino]sulfonamide

• ChemBase ID: 346084
• Molecular Formular: C13H13N5O2S
• Molecular Mass: 303.33962
• Monoisotopic Mass: 303.07899568
• SMILES: S(=O)(=O)(Nc1cc2nn[nH]c2cc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(Nc1ccc2c(c1)nn[nH]2)NCc1ccccc1
• InChI: InChI=1S/C13H13N5O2S/c19-21(20,14-9-10-4-2-1-3-5-10)17-11-6-7-12-13(8-11)16-18-15-12/h1-8,14,17H,9H2,(H,15,16,18)
• InChIKey: MMJHBICBMDEUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl[(1H-1,2,3-benzotriazol-5-yl)amino]sulfonamide
• IUPAC Traditional name: N-benzyl(1H-1,2,3-benzotriazol-5-ylamino)sulfonamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-N'-benzylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.88803
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.166326
• LogD (pH = 7.4): 1.1530836
• Log P: 1.1665162
• Molar Refractivity: 79.0253 cm^3
• Polarizability: 32.02731 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -2.71
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3