3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide

• ChemBase ID: 864341
• Molecular Formular: C14H17N3O3S2
• Molecular Mass: 339.43308
• Monoisotopic Mass: 339.07113342
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCc2c(ncs2)C)cc1)N
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H17N3O3S2/c1-10-13(21-9-17-10)6-7-14(18)16-8-11-2-4-12(5-3-11)22(15,19)20/h2-5,9H,6-8H2,1H3,(H,16,18)(H2,15,19,20)
• InChIKey: GSMFFVFWRKYKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7250618
• LogD (pH = 7.4): 0.7248127
• Log P: 0.7254025
• Molar Refractivity: 85.194 cm^3
• Polarizability: 33.37471 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.69
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 6