2-ethoxy-5-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 232636
• Molecular Formular: C13H20N2O3S
• Molecular Mass: 284.3745
• Monoisotopic Mass: 284.11946351
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCC)N)N1CCCCC1
• Canonical SMILES: CCOc1ccc(cc1N)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H20N2O3S/c1-2-18-13-7-6-11(10-12(13)14)19(16,17)15-8-4-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
• InChIKey: DXACFDKIJJJJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-ethoxy-5-(piperidine-1-sulfonyl)aniline
• Synonyms: 2-ethoxy-5-(piperidin-1-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD04618150
• PubChem SID: 164288546
• PubChem CID: 3766663

CALCULATED PROPERTIES

• Acid pKa: 19.932407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.246805
• LogD (pH = 7.4): 1.2472005
• Log P: 1.2472056
• Molar Refractivity: 76.0635 cm^3
• Polarizability: 29.60264 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%