3-[2-(propylsulfanyl)ethyl]-1-(4-sulfamoylphenyl)urea

• ChemBase ID: 714726
• Molecular Formular: C12H19N3O3S2
• Molecular Mass: 317.42756
• Monoisotopic Mass: 317.08678348
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCCSCCC)cc1)N
• Canonical SMILES: CCCSCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H19N3O3S2/c1-2-8-19-9-7-14-12(16)15-10-3-5-11(6-4-10)20(13,17)18/h3-6H,2,7-9H2,1H3,(H2,13,17,18)(H2,14,15,16)
• InChIKey: JJWKFRRPAWCQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(propylsulfanyl)ethyl]-1-(4-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-[2-(propylsulfanyl)ethyl]-1-(4-sulfamoylphenyl)urea
• Synonyms: 4-[({[2-(propylthio)ethyl]amino}carbonyl)amino]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.248334
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2750322
• LogD (pH = 7.4): 1.2744937
• Log P: 1.275039
• Molar Refractivity: 83.1 cm^3
• Polarizability: 32.090553 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.84
• LOG S: -3.09
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7