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

• ChemBase ID: 685150
• Molecular Formular: C13H17N3O3S3
• Molecular Mass: 359.48738
• Monoisotopic Mass: 359.04320442
• SMILES: S(=O)(=O)(N)CCCC(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C13H17N3O3S3/c1-16(12(17)5-3-7-22(14,18)19)8-10-9-21-13(15-10)11-4-2-6-20-11/h2,4,6,9H,3,5,7-8H2,1H3,(H2,14,18,19)
• InChIKey: VKNMEBBZOZLHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-sulfamoyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• IUPAC Traditional name: N-methyl-4-sulfamoyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• Synonyms: 4-(aminosulfonyl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5276362
• LogD (pH = 7.4): 0.52764297
• Log P: 0.5276626
• Molar Refractivity: 96.6356 cm^3
• Polarizability: 34.730423 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: 0.68
• LOG S: -2.4
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 7