2-chloro-4-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 365510
• Molecular Formular: C12H16ClN3O2S
• Molecular Mass: 301.79234
• Monoisotopic Mass: 301.06517545
• SMILES: c1(c(cc(NC(=O)NCCSCC)cc1)Cl)C(=O)N
• Canonical SMILES: CCSCCNC(=O)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C12H16ClN3O2S/c1-2-19-6-5-15-12(18)16-8-3-4-9(11(14)17)10(13)7-8/h3-4,7H,2,5-6H2,1H3,(H2,14,17)(H2,15,16,18)
• InChIKey: DOVLORZGKINOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-chloro-4-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)benzamide
• Synonyms: 2-chloro-4-[({[2-(ethylthio)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.592262
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6011707
• LogD (pH = 7.4): 1.60117
• Log P: 1.6011708
• Molar Refractivity: 80.3013 cm^3
• Polarizability: 29.710241 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.11
• LOG S: -3.2
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6