2-chloro-N-[4-(pyrrolidine-1-sulfonyl)phenyl]acetamide

• ChemBase ID: 27081
• Molecular Formular: C12H15ClN2O3S
• Molecular Mass: 302.7771
• Monoisotopic Mass: 302.04919103
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H15ClN2O3S/c13-9-12(16)14-10-3-5-11(6-4-10)19(17,18)15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,16)
• InChIKey: PHDODDCKYCTMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(pyrrolidine-1-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(pyrrolidine-1-sulfonyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-acetamide; 2-Chloro-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-acetamide

Database IDs

• MDL Number: MFCD02580957
• PubChem SID: 160990388
• PubChem CID: 2392413

CALCULATED PROPERTIES

• Acid pKa: 12.710683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2074803
• LogD (pH = 7.4): 1.2074783
• Log P: 1.2074803
• Molar Refractivity: 75.1665 cm^3
• Polarizability: 29.036259 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 187°C
• Hydrophobicity(logP): 2.063

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%