2-chloro-N-{3-[N-(propan-2-yl)methanesulfonamido]propyl}acetamide

• ChemBase ID: 260703
• Molecular Formular: C9H19ClN2O3S
• Molecular Mass: 270.77676
• Monoisotopic Mass: 270.08049116
• SMILES: S(=O)(=O)(N(C(C)C)CCCNC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NCCCN(S(=O)(=O)C)C(C)C
• InChI: InChI=1S/C9H19ClN2O3S/c1-8(2)12(16(3,14)15)6-4-5-11-9(13)7-10/h8H,4-7H2,1-3H3,(H,11,13)
• InChIKey: WXDSUTBNSREPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-[N-(propan-2-yl)methanesulfonamido]propyl}acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(N-isopropylmethanesulfonamido)propyl]acetamide
• Synonyms: 2-chloro-N-{3-[methane(propan-2-yl)sulfonamido]propyl}acetamide

Database IDs

• MDL Number: MFCD18917232
• PubChem SID: 164316613
• PubChem CID: 54592502

CALCULATED PROPERTIES

• Acid pKa: 13.054511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6953481
• LogD (pH = 7.4): -0.6953489
• Log P: -0.6953481
• Molar Refractivity: 64.0399 cm^3
• Polarizability: 25.782934 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%