3-[(benzylsulfamoyl)(propan-2-yl)amino]propanamide

• ChemBase ID: 643368
• Molecular Formular: C13H21N3O3S
• Molecular Mass: 299.38914
• Monoisotopic Mass: 299.13036255
• SMILES: S(=O)(=O)(N(CCC(=O)N)C(C)C)NCc1ccccc1
• Canonical SMILES: CC(N(S(=O)(=O)NCc1ccccc1)CCC(=O)N)C
• InChI: InChI=1S/C13H21N3O3S/c1-11(2)16(9-8-13(14)17)20(18,19)15-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H2,14,17)
• InChIKey: BCRVYCFEGFNEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzylsulfamoyl)(propan-2-yl)amino]propanamide
• IUPAC Traditional name: 3-[(benzylsulfamoyl)(isopropyl)amino]propanamide
• Synonyms: N~3~-[(benzylamino)sulfonyl]-N~3~-isopropyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.890723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08563223
• LogD (pH = 7.4): 0.08550953
• Log P: 0.08563381
• Molar Refractivity: 77.9179 cm^3
• Polarizability: 31.283348 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.34
• LOG S: -2.98
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6