N-[3-(azepane-1-sulfonyl)-4-methylphenyl]-2-chloroacetamide

• ChemBase ID: 229259
• Molecular Formular: C15H21ClN2O3S
• Molecular Mass: 344.85684
• Monoisotopic Mass: 344.09614122
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1C)N1CCCCCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCCCCC1)C
• InChI: InChI=1S/C15H21ClN2O3S/c1-12-6-7-13(17-15(19)11-16)10-14(12)22(20,21)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,19)
• InChIKey: CMPYPKOWJCBPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepane-1-sulfonyl)-4-methylphenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[3-(azepane-1-sulfonyl)-4-methylphenyl]-2-chloroacetamide
• Synonyms: N-[3-(Azepane-1-sulfonyl)-4-methyl-phenyl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD03147343
• PubChem SID: 164285169
• PubChem CID: 3406152

CALCULATED PROPERTIES

• Acid pKa: 13.256312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.610039
• LogD (pH = 7.4): 2.6100385
• Log P: 2.610039
• Molar Refractivity: 89.4097 cm^3
• Polarizability: 34.448963 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.68

Product Information

• Purity: 95%