N-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase ID: 539599
• Molecular Formular: C14H16ClN3O4S
• Molecular Mass: 357.81254
• Monoisotopic Mass: 357.05500469
• SMILES: c1(c2n(ccn2)CCN(S(=O)(=O)C)C)c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1c1nccn1CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H16ClN3O4S/c1-17(23(2,19)20)5-6-18-4-3-16-14(18)10-7-12-13(8-11(10)15)22-9-21-12/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: NDKSMXHBLPPBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• Synonyms: N-{2-[2-(6-chloro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.60241604
• LogD (pH = 7.4): 1.0583706
• Log P: 1.071078
• Molar Refractivity: 95.4741 cm^3
• Polarizability: 34.52593 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.14
• LOG S: -2.78
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4