N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase ID: 846882
• Molecular Formular: C15H22N2O4S2
• Molecular Mass: 358.47618
• Monoisotopic Mass: 358.10209919
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1scc2c1CCCC2)C
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N2O4S2/c1-23(19,20)17-6-7-21-12(9-17)8-16-15(18)14-13-5-3-2-4-11(13)10-22-14/h10,12H,2-9H2,1H3,(H,16,18)
• InChIKey: HILZLONFWOVGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.862414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.994542
• LogD (pH = 7.4): 0.994542
• Log P: 0.99454206
• Molar Refractivity: 89.0412 cm^3
• Polarizability: 34.754345 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: 1.99
• LOG S: -3.52
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3