1-(3-methanesulfonamidophenyl)-3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea

• ChemBase ID: 732494
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCc2nc(sc2)C(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H22N4O3S2/c1-11(2)15-18-14(10-24-15)7-8-17-16(21)19-12-5-4-6-13(9-12)20-25(3,22)23/h4-6,9-11,20H,7-8H2,1-3H3,(H2,17,19,21)
• InChIKey: GGHMPXSGABZQSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamidophenyl)-3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• IUPAC Traditional name: 3-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1-(3-methanesulfonamidophenyl)urea
• Synonyms: N-{3-[({[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4824505
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5413383
• LogD (pH = 7.4): 1.5393806
• Log P: 1.5425633
• Molar Refractivity: 98.8179 cm^3
• Polarizability: 38.214077 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: 2.34
• LOG S: -3.99
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6