N-[(2S,4R,6S)-2-(2-methylpropyl)-6-[4-(methylsulfamoyl)phenyl]oxan-4-yl]acetamide

• ChemBase ID: 348064
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S(=O)(=O)(c1ccc([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC(C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C18H28N2O4S/c1-12(2)9-16-10-15(20-13(3)21)11-18(24-16)14-5-7-17(8-6-14)25(22,23)19-4/h5-8,12,15-16,18-19H,9-11H2,1-4H3,(H,20,21)/t15-,16+,18+/m1/s1
• InChIKey: JDXTYEZRBQLWAI-RYRKJORJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-[4-(methylsulfamoyl)phenyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-[4-(methylsulfamoyl)phenyl]oxan-4-yl]acetamide
• Synonyms: N-((2S*,4R*,6S*)-2-isobutyl-6-{4-[(methylamino)sulfonyl]phenyl}tetrahydro-2H-pyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.168307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4391977
• LogD (pH = 7.4): 1.4385507
• Log P: 1.439206
• Molar Refractivity: 97.2679 cm^3
• Polarizability: 38.88707 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.63
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5