2-propyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 360114
• Molecular Formular: C15H19N3O3S2
• Molecular Mass: 353.45966
• Monoisotopic Mass: 353.08678348
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1nc(sc1)CCC)N
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N3O3S2/c1-2-3-14-18-13(10-22-14)15(19)17-9-8-11-4-6-12(7-5-11)23(16,20)21/h4-7,10H,2-3,8-9H2,1H3,(H,17,19)(H2,16,20,21)
• InChIKey: AUMOSWOTOXHEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-propyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9795301
• LogD (pH = 7.4): 1.9789628
• Log P: 1.9795396
• Molar Refractivity: 90.0636 cm^3
• Polarizability: 35.015038 Å^3
• Polar Surface Area: 102.15 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: 0.93
• LOG S: -2.57
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 7