N-{2-[methyl(phenyl)amino]propyl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase ID: 416708
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S1(=O)(=O)CCC(C(=O)NCC(N(c2ccccc2)C)C)CC1
• Canonical SMILES: CC(N(c1ccccc1)C)CNC(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H24N2O3S/c1-13(18(2)15-6-4-3-5-7-15)12-17-16(19)14-8-10-22(20,21)11-9-14/h3-7,13-14H,8-12H2,1-2H3,(H,17,19)
• InChIKey: XRNNUOMZESAMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[methyl(phenyl)amino]propyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-{2-[methyl(phenyl)amino]propyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• Synonyms: N-{2-[methyl(phenyl)amino]propyl}tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.77585965
• LogD (pH = 7.4): 0.8190117
• Log P: 0.81959057
• Molar Refractivity: 88.4042 cm^3
• Polarizability: 34.54971 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.550228
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.64
• LOG S: -2.11
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3