3-[(3-aminopropyl)sulfamoyl]-N-(2-methanesulfonylethyl)benzamide

• ChemBase ID: 360319
• Molecular Formular: C13H21N3O5S2
• Molecular Mass: 363.45294
• Monoisotopic Mass: 363.09226279
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCS(=O)(=O)C)ccc1)NCCCN
• Canonical SMILES: NCCCNS(=O)(=O)c1cccc(c1)C(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C13H21N3O5S2/c1-22(18,19)9-8-15-13(17)11-4-2-5-12(10-11)23(20,21)16-7-3-6-14/h2,4-5,10,16H,3,6-9,14H2,1H3,(H,15,17)
• InChIKey: FJTMPBBSTGBVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminopropyl)sulfamoyl]-N-(2-methanesulfonylethyl)benzamide
• IUPAC Traditional name: 3-[(3-aminopropyl)sulfamoyl]-N-(2-methanesulfonylethyl)benzamide
• Synonyms: 3-{[(3-aminopropyl)amino]sulfonyl}-N-[2-(methylsulfonyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133268
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.1860967
• LogD (pH = 7.4): -4.4296618
• Log P: -2.6463635
• Molar Refractivity: 87.9703 cm^3
• Polarizability: 35.304714 Å^3
• Polar Surface Area: 135.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.21
• LOG S: -2.13
• Polar Surface Area: 135.43 Å^2
• Rotatable Bonds: 8