3-(2-amino-1,3-thiazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase ID: 619723
• Molecular Formular: C14H18N4O3S2
• Molecular Mass: 354.44772
• Monoisotopic Mass: 354.08203246
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCc1nc(sc1)N)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H18N4O3S2/c15-14-18-11(9-22-14)3-6-13(19)17-8-7-10-1-4-12(5-2-10)23(16,20)21/h1-2,4-5,9H,3,6-8H2,(H2,15,18)(H,17,19)(H2,16,20,21)
• InChIKey: DPFZPVKANKVZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(2-amino-1,3-thiazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223803
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.41836715
• LogD (pH = 7.4): 0.47808817
• Log P: 0.4794941
• Molar Refractivity: 89.1693 cm^3
• Polarizability: 34.609295 Å^3
• Polar Surface Area: 128.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.48
• LOG S: -2.68
• Polar Surface Area: 128.17 Å^2
• Rotatable Bonds: 7