N-{4-[(1,1-dioxo-1λ6-thiolan-3-yl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 257060
• Molecular Formular: C12H16N2O5S2
• Molecular Mass: 332.39584
• Monoisotopic Mass: 332.05006362
• SMILES: S(=O)(=O)(NC1CS(=O)(=O)CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H16N2O5S2/c1-9(15)13-10-2-4-12(5-3-10)21(18,19)14-11-6-7-20(16,17)8-11/h2-5,11,14H,6-8H2,1H3,(H,13,15)
• InChIKey: VDLLJVXKUITENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1,1-dioxo-1λ^6-thiolan-3-yl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(1,1-dioxo-1λ^6-thiolan-3-yl)sulfamoyl]phenyl}acetamide
• Synonyms: N-(4-{[(1,1-dioxidotetrahydrothien-3-yl)amino]sulfonyl}phenyl)acetamide

Database IDs

• MDL Number: MFCD03028785
• PubChem SID: 164312970
• PubChem CID: 2917755

CALCULATED PROPERTIES

• Acid pKa: 10.20909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1792608
• LogD (pH = 7.4): -1.1798501
• Log P: -1.1792533
• Molar Refractivity: 78.5266 cm^3
• Polarizability: 31.437927 Å^3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.923

Product Information

• Purity: 95%