3-{[1-(dimethylcarbamoyl)propyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 343293
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(NC(C(=O)N(C)C)CC)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)NC(C(=O)N(C)C)CC
• InChI: InChI=1S/C16H23N3O4S/c1-5-10-17-15(20)12-8-7-9-13(11-12)24(22,23)18-14(6-2)16(21)19(3)4/h5,7-9,11,14,18H,1,6,10H2,2-4H3,(H,17,20)
• InChIKey: ZVXLJQPEBWCFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(dimethylcarbamoyl)propyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-{[1-(dimethylcarbamoyl)propyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-3-[({1-[(dimethylamino)carbonyl]propyl}amino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8181808
• LogD (pH = 7.4): 0.8168201
• Log P: 0.8181983
• Molar Refractivity: 92.9685 cm^3
• Polarizability: 36.022484 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.55
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7