N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-yl]ethyl}-2-(methylsulfanyl)acetamide

• ChemBase ID: 831117
• Molecular Formular: C17H24N4O4S2
• Molecular Mass: 412.52686
• Monoisotopic Mass: 412.12389727
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CCNC(=O)CSC)C
• Canonical SMILES: CSCC(=O)NCCn1c(C)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H24N4O4S2/c1-13-19-15-11-14(27(23,24)20-7-9-25-10-8-20)3-4-16(15)21(13)6-5-18-17(22)12-26-2/h3-4,11H,5-10,12H2,1-2H3,(H,18,22)
• InChIKey: VOHDOMQZOPOZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-yl]ethyl}-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1,3-benzodiazol-1-yl]ethyl}-2-(methylsulfanyl)acetamide
• Synonyms: N-{2-[2-methyl-5-(morpholin-4-ylsulfonyl)-1H-benzimidazol-1-yl]ethyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.735671
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.01591751
• LogD (pH = 7.4): 0.07574135
• Log P: 0.07656467
• Molar Refractivity: 105.2055 cm^3
• Polarizability: 42.526516 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.8
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6