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

• ChemBase ID: 522091
• Molecular Formular: C14H16FN3O3S2
• Molecular Mass: 357.4235432
• Monoisotopic Mass: 357.06171161
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)CCc1nc(sc1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H16FN3O3S2/c15-10-1-4-12(5-2-10)23(20,21)8-7-17-13(19)6-3-11-9-22-14(16)18-11/h1-2,4-5,9H,3,6-8H2,(H2,16,18)(H,17,19)
• InChIKey: VTWUGDWKWGIAIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.067753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7361299
• LogD (pH = 7.4): 0.7964204
• Log P: 0.79724956
• Molar Refractivity: 85.4562 cm^3
• Polarizability: 33.21533 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: 0.37
• LOG S: -2.12
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 7