(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

• ChemBase ID: 4692
• Molecular Formular: C18H14IN3O3
• Molecular Mass: 447.22653
• Monoisotopic Mass: 447.00798932
• SMILES: c1c(I)c(C#N)ccc1NC(=O)C(O)(C)COc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)OCC(C(=O)Nc1ccc(c(c1)I)C#N)(O)C
• InChI: InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1
• InChIKey: RXSZCFAPSDTELY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
• IUPAC Traditional name: (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
• Synonyms: (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

Database IDs

• PubChem SID: 160968124; 99443510
• PubChem CID: 24892823

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.947121
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3236165
• LogD (pH = 7.4): 3.3236048
• Log P: 3.3236167
• Molar Refractivity: 102.4397 cm^3
• Polarizability: 38.616226 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.29
• LOG S: -4.3
• Solubility (Water): 2.24e-02 g/l

DETAILS

DrugBank - DB07039

Drug information: experimental