2-chloro-N-[3-(N-methylmethanesulfonamido)propyl]acetamide

• ChemBase ID: 260690
• Molecular Formular: C7H15ClN2O3S
• Molecular Mass: 242.7236
• Monoisotopic Mass: 242.04919103
• SMILES: S(=O)(=O)(N(CCCNC(=O)CCl)C)C
• Canonical SMILES: ClCC(=O)NCCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C7H15ClN2O3S/c1-10(14(2,12)13)5-3-4-9-7(11)6-8/h3-6H2,1-2H3,(H,9,11)
• InChIKey: FWBRBERVXPWZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(N-methylmethanesulfonamido)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(N-methylmethanesulfonamido)propyl]acetamide
• Synonyms: 2-chloro-N-{3-[methane(methyl)sulfonamido]propyl}acetamide

Database IDs

• MDL Number: MFCD18917231
• PubChem SID: 164316600
• PubChem CID: 54592499

CALCULATED PROPERTIES

• Acid pKa: 12.83893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.468731
• LogD (pH = 7.4): -1.4687325
• Log P: -1.468731
• Molar Refractivity: 54.8725 cm^3
• Polarizability: 22.148071 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.1

Product Information

• Purity: 95%