N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-benzothiophene-2-carboxamide

• ChemBase ID: 408506
• Molecular Formular: C15H18N2O4S2
• Molecular Mass: 354.44442
• Monoisotopic Mass: 354.07079907
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1sc2c(c1)cccc2)C
• Canonical SMILES: O=C(c1cc2c(s1)cccc2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H18N2O4S2/c1-23(19,20)17-6-7-21-12(10-17)9-16-15(18)14-8-11-4-2-3-5-13(11)22-14/h2-5,8,12H,6-7,9-10H2,1H3,(H,16,18)
• InChIKey: QBUJAEIQDMWEMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-benzothiophene-2-carboxamide
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63787067
• LogD (pH = 7.4): 0.63787067
• Log P: 0.63787067
• Molar Refractivity: 87.7933 cm^3
• Polarizability: 35.713326 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.67
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3