N-(4-chloro-2-methoxy-5-methylphenyl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 865502
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2c(cc(c(c2)C)Cl)OC)CC1
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C13H17ClN2O4S/c1-9-7-11(12(20-2)8-10(9)14)15-13(17)16-3-5-21(18,19)6-4-16/h7-8H,3-6H2,1-2H3,(H,15,17)
• InChIKey: SHLYWZMRHKTUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methoxy-5-methylphenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-(4-chloro-2-methoxy-5-methylphenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-(4-chloro-2-methoxy-5-methylphenyl)thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.854895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9449142
• LogD (pH = 7.4): 0.9448999
• Log P: 0.9449144
• Molar Refractivity: 81.3021 cm^3
• Polarizability: 31.596954 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.5
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2