1-(2-chloro-5-sulfamoylphenyl)-3-[2-(ethylsulfanyl)ethyl]urea

• ChemBase ID: 615932
• Molecular Formular: C11H16ClN3O3S2
• Molecular Mass: 337.84604
• Monoisotopic Mass: 337.03216107
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCSCC)c(cc1)Cl)N
• Canonical SMILES: CCSCCNC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C11H16ClN3O3S2/c1-2-19-6-5-14-11(16)15-10-7-8(20(13,17)18)3-4-9(10)12/h3-4,7H,2,5-6H2,1H3,(H2,13,17,18)(H2,14,15,16)
• InChIKey: AJYWHFUUFIOLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-sulfamoylphenyl)-3-[2-(ethylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-(2-chloro-5-sulfamoylphenyl)-3-[2-(ethylsulfanyl)ethyl]urea
• Synonyms: 4-chloro-3-[({[2-(ethylthio)ethyl]amino}carbonyl)amino]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.561609
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3565279
• LogD (pH = 7.4): 1.3539184
• Log P: 1.3565613
• Molar Refractivity: 83.3808 cm^3
• Polarizability: 32.207798 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.8
• LOG S: -2.35
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 6