N-(3-phenylprop-2-yn-1-yl)-N-propyl-4-sulfamoylbenzamide

• ChemBase ID: 647042
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CC#Cc2ccccc2)CCC)cc1)N
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)S(=O)(=O)N)CC#Cc1ccccc1
• InChI: InChI=1S/C19H20N2O3S/c1-2-14-21(15-6-9-16-7-4-3-5-8-16)19(22)17-10-12-18(13-11-17)25(20,23)24/h3-5,7-8,10-13H,2,14-15H2,1H3,(H2,20,23,24)
• InChIKey: QNANAQDEPUUMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-phenylprop-2-yn-1-yl)-N-propyl-4-sulfamoylbenzamide
• IUPAC Traditional name: N-(3-phenylprop-2-yn-1-yl)-N-propyl-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9549024
• LogD (pH = 7.4): 2.9538083
• Log P: 2.9549165
• Molar Refractivity: 96.6048 cm^3
• Polarizability: 37.970333 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.58
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7