1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(2-hydroxyethoxy)ethyl]urea

• ChemBase ID: 643281
• Molecular Formular: C13H22N4O5S
• Molecular Mass: 346.40258
• Monoisotopic Mass: 346.13109082
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCOCCO)ccc1)N(C)C
• Canonical SMILES: OCCOCCNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H22N4O5S/c1-17(2)23(20,21)16-12-5-3-4-11(10-12)15-13(19)14-6-8-22-9-7-18/h3-5,10,16,18H,6-9H2,1-2H3,(H2,14,15,19)
• InChIKey: DQBKXJGMXHROKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(2-hydroxyethoxy)ethyl]urea
• IUPAC Traditional name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(2-hydroxyethoxy)ethyl]urea
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[2-(2-hydroxyethoxy)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.729064
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.2715573
• LogD (pH = 7.4): -1.2717344
• Log P: -1.2715539
• Molar Refractivity: 87.0815 cm^3
• Polarizability: 33.81269 Å^3
• Polar Surface Area: 120.0 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: -0.68
• LOG S: -2.46
• Polar Surface Area: 120.0 Å^2
• Rotatable Bonds: 7