3-[(benzylsulfamoyl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 355424
• Molecular Formular: C13H16N4O3S2
• Molecular Mass: 340.42114
• Monoisotopic Mass: 340.06638239
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H16N4O3S2/c18-12(17-13-14-8-9-21-13)6-7-15-22(19,20)16-10-11-4-2-1-3-5-11/h1-5,8-9,15-16H,6-7,10H2,(H,14,17,18)
• InChIKey: SELLLWMNQMDVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzylsulfamoyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[(benzylsulfamoyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{[(benzylamino)sulfonyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.374489
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.67285573
• LogD (pH = 7.4): 0.6724422
• Log P: 0.67286205
• Molar Refractivity: 84.9906 cm^3
• Polarizability: 33.19396 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.5
• LOG S: -2.96
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6