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

• ChemBase ID: 229297
• Molecular Formular: C14H18Cl2N2O3S
• Molecular Mass: 365.27532
• Monoisotopic Mass: 364.04151881
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(cc1)Cl)N1CCCCCC1
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C14H18Cl2N2O3S/c15-10-14(19)17-13-9-11(5-6-12(13)16)22(20,21)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2,(H,17,19)
• InChIKey: MPNCJFUFNVEQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(azepane-1-sulfonyl)-2-chlorophenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[5-(azepane-1-sulfonyl)-2-chlorophenyl]-2-chloroacetamide
• Synonyms: N-[5-(Azepane-1-sulfonyl)-2-chloro-phenyl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD03150712
• PubChem SID: 164285207
• PubChem CID: 3688338

CALCULATED PROPERTIES

• Acid pKa: 11.931096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7006621
• LogD (pH = 7.4): 2.7006502
• Log P: 2.7006624
• Molar Refractivity: 89.1733 cm^3
• Polarizability: 34.642227 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 3.134

Product Information

• Purity: 95%