1-(2-fluoro-5-methanesulfonamidophenyl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea

• ChemBase ID: 724051
• Molecular Formular: C15H19FN4O3S2
• Molecular Mass: 386.4647632
• Monoisotopic Mass: 386.08826071
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCc2nc(cs2)C)c(cc1)F)C
• Canonical SMILES: O=C(Nc1cc(ccc1F)NS(=O)(=O)C)NCCCc1scc(n1)C
• InChI: InChI=1S/C15H19FN4O3S2/c1-10-9-24-14(18-10)4-3-7-17-15(21)19-13-8-11(5-6-12(13)16)20-25(2,22)23/h5-6,8-9,20H,3-4,7H2,1-2H3,(H2,17,19,21)
• InChIKey: FFYPYZXJVXIVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
• IUPAC Traditional name: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
• Synonyms: N-{4-fluoro-3-[({[3-(4-methyl-1,3-thiazol-2-yl)propyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.683512
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7300717
• LogD (pH = 7.4): 0.72840047
• Log P: 0.7304043
• Molar Refractivity: 94.5879 cm^3
• Polarizability: 36.14478 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.3
• LOG S: -3.98
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6