2,2-dimethyl-N-[(4-sulfamoylphenyl)methyl]oxane-4-carboxamide

• ChemBase ID: 559180
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2CC(OCC2)(C)C)cc1)N
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H22N2O4S/c1-15(2)9-12(7-8-21-15)14(18)17-10-11-3-5-13(6-4-11)22(16,19)20/h3-6,12H,7-10H2,1-2H3,(H,17,18)(H2,16,19,20)
• InChIKey: PPDZFRHRSUGVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[(4-sulfamoylphenyl)methyl]oxane-4-carboxamide
• IUPAC Traditional name: 2,2-dimethyl-N-[(4-sulfamoylphenyl)methyl]oxane-4-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64204156
• LogD (pH = 7.4): 0.6414635
• Log P: 0.64204913
• Molar Refractivity: 83.9408 cm^3
• Polarizability: 33.386303 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -2.92
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4