N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-methanesulfonylacetamide

• ChemBase ID: 429598
• Molecular Formular: C13H18ClNO4S2
• Molecular Mass: 351.86932
• Monoisotopic Mass: 351.03657774
• SMILES: S(=O)(=O)(CC(=O)N(CCSc1ccc(Cl)cc1)CCO)C
• Canonical SMILES: OCCN(C(=O)CS(=O)(=O)C)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C13H18ClNO4S2/c1-21(18,19)10-13(17)15(6-8-16)7-9-20-12-4-2-11(14)3-5-12/h2-5,16H,6-10H2,1H3
• InChIKey: FJMYCOJFCVYYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-methanesulfonylacetamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-methanesulfonylacetamide
• Synonyms: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.541168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3577897
• LogD (pH = 7.4): 0.3279312
• Log P: 0.35818398
• Molar Refractivity: 86.1324 cm^3
• Polarizability: 34.22281 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -4.43
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 8