5-(piperidine-1-sulfonyl)-2-(propan-2-yloxy)aniline

• ChemBase ID: 232629
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: S(=O)(=O)(c1cc(c(OC(C)C)cc1)N)N1CCCCC1
• Canonical SMILES: CC(Oc1ccc(cc1N)S(=O)(=O)N1CCCCC1)C
• InChI: InChI=1S/C14H22N2O3S/c1-11(2)19-14-7-6-12(10-13(14)15)20(17,18)16-8-4-3-5-9-16/h6-7,10-11H,3-5,8-9,15H2,1-2H3
• InChIKey: YQGAQXKCPOUPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04618166
• PubChem SID: 164288539
• PubChem CID: 3687249

CALCULATED PROPERTIES

• Acid pKa: 19.904154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.663371
• LogD (pH = 7.4): 1.6637754
• Log P: 1.6637806
• Molar Refractivity: 80.4823 cm^3
• Polarizability: 31.437864 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%