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

• ChemBase ID: 27087
• Molecular Formular: C14H19ClN2O3S
• Molecular Mass: 330.83026
• Monoisotopic Mass: 330.08049116
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C14H19ClN2O3S/c15-11-14(18)16-12-5-7-13(8-6-12)21(19,20)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,16,18)
• InChIKey: YOAOUBWHISOROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(azepane-1-sulfonyl)phenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[4-(azepane-1-sulfonyl)phenyl]-2-chloroacetamide
• Synonyms: N-[4-(Azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD07346350
• PubChem SID: 160990394
• PubChem CID: 7131073

CALCULATED PROPERTIES

• Acid pKa: 12.710684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0966177
• LogD (pH = 7.4): 2.0966158
• Log P: 2.0966177
• Molar Refractivity: 84.3685 cm^3
• Polarizability: 32.69134 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.181

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%