[3-(1,3-benzothiazol-2-yl)propyl](benzylsulfamoyl)amine

• ChemBase ID: 661802
• Molecular Formular: C17H19N3O2S2
• Molecular Mass: 361.48166
• Monoisotopic Mass: 361.09186886
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCCc1nc2c(s1)cccc2
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N3O2S2/c21-24(22,19-13-14-7-2-1-3-8-14)18-12-6-11-17-20-15-9-4-5-10-16(15)23-17/h1-5,7-10,18-19H,6,11-13H2
• InChIKey: ZJXZVPYCOYYSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1,3-benzothiazol-2-yl)propyl](benzylsulfamoyl)amine
• IUPAC Traditional name: [3-(1,3-benzothiazol-2-yl)propyl](benzylsulfamoyl)amine
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-benzylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.996732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6431692
• LogD (pH = 7.4): 2.6439521
• Log P: 2.6440609
• Molar Refractivity: 95.7123 cm^3
• Polarizability: 39.329002 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -4.71
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6