3-[2-(2-methylpropanesulfonyl)ethyl]-1-[4-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase ID: 780617
• Molecular Formular: C16H21N3O3S2
• Molecular Mass: 367.48624
• Monoisotopic Mass: 367.10243355
• SMILES: S(=O)(=O)(CCNC(=O)Nc1ccc(c2ncsc2)cc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1ccc(cc1)c1ncsc1)C
• InChI: InChI=1S/C16H21N3O3S2/c1-12(2)10-24(21,22)8-7-17-16(20)19-14-5-3-13(4-6-14)15-9-23-11-18-15/h3-6,9,11-12H,7-8,10H2,1-2H3,(H2,17,19,20)
• InChIKey: HJEVPEYQFVSUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-[4-(1,3-thiazol-4-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-[4-(1,3-thiazol-4-yl)phenyl]urea
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-N'-[4-(1,3-thiazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2198515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8690722
• LogD (pH = 7.4): 1.8691386
• Log P: 1.8691401
• Molar Refractivity: 96.1956 cm^3
• Polarizability: 38.45703 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -4.33
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 7