3-amino-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-methoxybenzamide

• ChemBase ID: 257555
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(c(cc2)OC)N)CC1
• Canonical SMILES: COc1ccc(cc1N)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H16N2O4S/c1-18-11-3-2-8(6-10(11)13)12(15)14-9-4-5-19(16,17)7-9/h2-3,6,9H,4-5,7,13H2,1H3,(H,14,15)
• InChIKey: ZOQVZECSCJTCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-methoxybenzamide
• IUPAC Traditional name: 3-amino-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-methoxybenzamide
• Synonyms: 3-amino-N-(1,1-dioxidotetrahydrothien-3-yl)-4-methoxybenzamide

Database IDs

• MDL Number: MFCD09811858
• PubChem SID: 164313465
• PubChem CID: 20121591

CALCULATED PROPERTIES

• Acid pKa: 15.287048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.160662
• LogD (pH = 7.4): -1.158973
• Log P: -1.1589514
• Molar Refractivity: 71.7477 cm^3
• Polarizability: 27.718695 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -1.098

Product Information

• Purity: 95%