1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

• ChemBase ID: 543783
• Molecular Formular: C15H21N5O3S2
• Molecular Mass: 383.48894
• Monoisotopic Mass: 383.10858156
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCc2nc(cs2)C)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCCc1scc(n1)C
• InChI: InChI=1S/C15H21N5O3S2/c1-11-10-24-14(17-11)7-8-16-15(21)18-12-5-4-6-13(9-12)19-25(22,23)20(2)3/h4-6,9-10,19H,7-8H2,1-3H3,(H2,16,18,21)
• InChIKey: YHMAQUAUMBTOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
• IUPAC Traditional name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.729122
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.29004508
• LogD (pH = 7.4): 0.29015478
• Log P: 0.29033887
• Molar Refractivity: 98.1846 cm^3
• Polarizability: 37.911663 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.68
• LOG S: -3.43
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 5