3-methanesulfonamido-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 657248
• Molecular Formular: C13H17N3O3S3
• Molecular Mass: 359.48738
• Monoisotopic Mass: 359.04320442
• SMILES: S(=O)(=O)(NCCC(=O)N(Cc1nc(sc1)c1sccc1)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C13H17N3O3S3/c1-16(12(17)5-6-14-22(2,18)19)8-10-9-21-13(15-10)11-4-3-7-20-11/h3-4,7,9,14H,5-6,8H2,1-2H3
• InChIKey: LGVGZLCOEKKKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamido-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-methanesulfonamido-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: N~1~-methyl-N~3~-(methylsulfonyl)-N~1~-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.218011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31046137
• LogD (pH = 7.4): 0.31042936
• Log P: 0.3104882
• Molar Refractivity: 96.6535 cm^3
• Polarizability: 34.730423 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.5
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6