4-[2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 41736
• Molecular Formular: C12H18N2O4S2
• Molecular Mass: 318.41232
• Monoisotopic Mass: 318.07079907
• SMILES: S1(=O)(=O)CCN(CC1)CCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=S1(=O)CCN(CC1)CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H18N2O4S2/c13-20(17,18)12-3-1-11(2-4-12)5-6-14-7-9-19(15,16)10-8-14/h1-4H,5-10H2,(H2,13,17,18)
• InChIKey: JPQDWGBHOAOVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)ethyl]benzene-1-sulfonamide; 4-[2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)ethyl]benzenesulfonamide; 4-[2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)ethyl]benzenesulfonamide
• Synonyms: 4-[2-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl] benzenesulfonamide; 4-[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD04125742
• PubChem SID: 162046499
• PubChem CID: 3818706

CALCULATED PROPERTIES

• Acid pKa: 10.402997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5327268
• LogD (pH = 7.4): -0.530721
• Log P: -0.53030866
• Molar Refractivity: 77.1154 cm^3
• Polarizability: 31.611595 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%