4-methyl-N-(3-sulfamoylpropyl)pentanamide

• ChemBase ID: 237359
• Molecular Formular: C9H20N2O3S
• Molecular Mass: 236.3317
• Monoisotopic Mass: 236.11946351
• SMILES: S(=O)(=O)(N)CCCNC(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)NCCCS(=O)(=O)N)C
• InChI: InChI=1S/C9H20N2O3S/c1-8(2)4-5-9(12)11-6-3-7-15(10,13)14/h8H,3-7H2,1-2H3,(H,11,12)(H2,10,13,14)
• InChIKey: HPNPGEPGJMAJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(3-sulfamoylpropyl)pentanamide
• IUPAC Traditional name: 4-methyl-N-(3-sulfamoylpropyl)pentanamide
• Synonyms: 4-methyl-N-(3-sulfamoylpropyl)pentanamide

Database IDs

• MDL Number: MFCD12794811
• PubChem SID: 164293269
• PubChem CID: 61131506

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.642853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4245489
• LogD (pH = 7.4): -0.42456752
• Log P: -0.4245455
• Molar Refractivity: 58.8272 cm^3
• Polarizability: 23.887873 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 7

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.265

Product Information

• Purity: 95%