N-methyl-N-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}methanesulfonamide

• ChemBase ID: 554834
• Molecular Formular: C12H17N3O2S2
• Molecular Mass: 299.41228
• Monoisotopic Mass: 299.0762188
• SMILES: S(=O)(=O)(N(CCn1c(c2c(ccs2)C)ncc1)C)C
• Canonical SMILES: Cc1ccsc1c1nccn1CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H17N3O2S2/c1-10-4-9-18-11(10)12-13-5-6-15(12)8-7-14(2)19(3,16)17/h4-6,9H,7-8H2,1-3H3
• InChIKey: ZPMALFGLAMYFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-methyl-N-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}methanesulfonamide
• Synonyms: N-methyl-N-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8639498
• LogD (pH = 7.4): 1.1292734
• Log P: 1.1343693
• Molar Refractivity: 86.8335 cm^3
• Polarizability: 30.537947 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -2.65
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4