5-(1,1-dioxo-1λ6-thiomorpholine-4-carbonyl)-2,3-dimethylbenzene-1-sulfonamide

• ChemBase ID: 698348
• Molecular Formular: C13H18N2O5S2
• Molecular Mass: 346.42242
• Monoisotopic Mass: 346.06571369
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCS(=O)(=O)CC2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H18N2O5S2/c1-9-7-11(8-12(10(9)2)22(14,19)20)13(16)15-3-5-21(17,18)6-4-15/h7-8H,3-6H2,1-2H3,(H2,14,19,20)
• InChIKey: KGWUKRDRZAJKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,1-dioxo-1λ^6-thiomorpholine-4-carbonyl)-2,3-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-(1,1-dioxo-1λ^6-thiomorpholine-4-carbonyl)-2,3-dimethylbenzenesulfonamide
• Synonyms: 5-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-2,3-dimethylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.176051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43553963
• LogD (pH = 7.4): -0.4361752
• Log P: -0.4355314
• Molar Refractivity: 82.7719 cm^3
• Polarizability: 32.9246 Å^3
• Polar Surface Area: 114.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.52
• LOG S: -1.74
• Polar Surface Area: 114.61 Å^2
• Rotatable Bonds: 2