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

• ChemBase ID: 631510
• Molecular Formular: C11H16ClN3O5S
• Molecular Mass: 337.77984
• Monoisotopic Mass: 337.04991931
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCOCCO)c(cc1)Cl)N
• Canonical SMILES: OCCOCCNC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C11H16ClN3O5S/c12-9-2-1-8(21(13,18)19)7-10(9)15-11(17)14-3-5-20-6-4-16/h1-2,7,16H,3-6H2,(H2,13,18,19)(H2,14,15,17)
• InChIKey: YCCWUSJZEDWYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.561579
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.42594877
• LogD (pH = 7.4): -0.42855844
• Log P: -0.42591536
• Molar Refractivity: 78.7929 cm^3
• Polarizability: 30.582235 Å^3
• Polar Surface Area: 130.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.3
• LOG S: -1.86
• Polar Surface Area: 130.75 Å^2
• Rotatable Bonds: 7