N-[5-(azepane-1-sulfonyl)-2-methoxyphenyl]-2-chloroacetamide

• ChemBase ID: 250700
• Molecular Formular: C15H21ClN2O4S
• Molecular Mass: 360.85624
• Monoisotopic Mass: 360.09105584
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(cc1)OC)N1CCCCCC1
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1OC)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C15H21ClN2O4S/c1-22-14-7-6-12(10-13(14)17-15(19)11-16)23(20,21)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,19)
• InChIKey: BGQZHQYOHAZNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(azepane-1-sulfonyl)-2-methoxyphenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[5-(azepane-1-sulfonyl)-2-methoxyphenyl]-2-chloroacetamide
• Synonyms: N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD07686046
• PubChem SID: 164306610
• PubChem CID: 7131389

CALCULATED PROPERTIES

• Acid pKa: 11.713691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9389461
• LogD (pH = 7.4): 1.9389263
• Log P: 1.9389464
• Molar Refractivity: 90.8317 cm^3
• Polarizability: 35.24116 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.64

Product Information

• Purity: 95%