1-(2-chloro-5-sulfamoylphenyl)-3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]urea

• ChemBase ID: 406986
• Molecular Formular: C15H20ClN5O3S
• Molecular Mass: 385.869
• Monoisotopic Mass: 385.09753821
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCCn2c(ncc2)CC)c(cc1)Cl)N
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C15H20ClN5O3S/c1-2-14-18-7-9-21(14)8-3-6-19-15(22)20-13-10-11(25(17,23)24)4-5-12(13)16/h4-5,7,9-10H,2-3,6,8H2,1H3,(H2,17,23,24)(H2,19,20,22)
• InChIKey: NKENLICGDMLKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-sulfamoylphenyl)-3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(2-chloro-5-sulfamoylphenyl)-3-[3-(2-ethylimidazol-1-yl)propyl]urea
• Synonyms: 4-chloro-3-[({[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}carbonyl)amino]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.563608
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.10714359
• LogD (pH = 7.4): 0.9009816
• Log P: 1.1016494
• Molar Refractivity: 97.3306 cm^3
• Polarizability: 37.316246 Å^3
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.11
• LOG S: -3.42
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 7