4-[5-(1,2-dithiolan-3-yl)pentanamido]benzamide

• ChemBase ID: 227135
• Molecular Formular: C15H20N2O2S2
• Molecular Mass: 324.4615
• Monoisotopic Mass: 324.09661989
• SMILES: C(=O)(c1ccc(NC(=O)CCCCC2SSCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCCCC1CCSS1
• InChI: InChI=1S/C15H20N2O2S2/c16-15(19)11-5-7-12(8-6-11)17-14(18)4-2-1-3-13-9-10-20-21-13/h5-8,13H,1-4,9-10H2,(H2,16,19)(H,17,18)
• InChIKey: APQWFBAUDLRILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1,2-dithiolan-3-yl)pentanamido]benzamide
• IUPAC Traditional name: 4-[5-(1,2-dithiolan-3-yl)pentanamido]benzamide

Database IDs

• PubChem SID: 164283045
• PubChem CID: 51218902

CALCULATED PROPERTIES

• Acid pKa: 13.560692
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3987215
• LogD (pH = 7.4): 2.3987215
• Log P: 2.3987217
• Molar Refractivity: 91.7271 cm^3
• Polarizability: 34.531857 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds