5-(azepane-1-sulfonyl)-2-chloroaniline

• ChemBase ID: 49163
• Molecular Formular: C12H17ClN2O2S
• Molecular Mass: 288.79358
• Monoisotopic Mass: 288.06992647
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)N1CCCCCC1
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C12H17ClN2O2S/c13-11-6-5-10(9-12(11)14)18(16,17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
• InChIKey: ABXYHGJQIGTYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-sulfonyl)-2-chloroaniline
• IUPAC Traditional name: 5-(azepane-1-sulfonyl)-2-chloroaniline
• Synonyms: 5-(1-Azepanylsulfonyl)-2-chloroaniline; [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]amine

Database IDs

• MDL Number: MFCD02704398
• PubChem SID: 162053926
• PubChem CID: 3686352

CALCULATED PROPERTIES

• Acid pKa: 19.07423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.096664
• LogD (pH = 7.4): 2.096682
• Log P: 2.0966823
• Molar Refractivity: 74.2575 cm^3
• Polarizability: 28.980194 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.023

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%