N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-sulfamoylbutanamide

• ChemBase ID: 617789
• Molecular Formular: C15H19N3O3S2
• Molecular Mass: 353.45966
• Monoisotopic Mass: 353.08678348
• SMILES: S(=O)(=O)(N)CCCC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CCCS(=O)(=O)N)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C15H19N3O3S2/c1-18(14(19)8-5-9-23(16,20)21)10-13-11-22-15(17-13)12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H2,16,20,21)
• InChIKey: ZKQSJFQYJDLABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-sulfamoylbutanamide
• IUPAC Traditional name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-sulfamoylbutanamide
• Synonyms: 4-(aminosulfonyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7504064
• LogD (pH = 7.4): 0.7504939
• Log P: 0.7505145
• Molar Refractivity: 99.7457 cm^3
• Polarizability: 35.980747 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.69
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 7