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

• ChemBase ID: 232328
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: S(=O)(=O)(c1cc(c(Oc2ccccc2)cc1)N)N1CCCCC1
• Canonical SMILES: Nc1cc(ccc1Oc1ccccc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H20N2O3S/c18-16-13-15(23(20,21)19-11-5-2-6-12-19)9-10-17(16)22-14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12,18H2
• InChIKey: RKAQPEOPGRLOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-5-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-phenoxy-5-(piperidine-1-sulfonyl)aniline
• Synonyms: 2-Phenoxy-5-(piperidine-1-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD04610241
• PubChem SID: 164288238
• PubChem CID: 3853257

CALCULATED PROPERTIES

• Acid pKa: 18.524534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5483313
• LogD (pH = 7.4): 2.5483558
• Log P: 2.548356
• Molar Refractivity: 91.0925 cm^3
• Polarizability: 35.54889 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.081

Product Information

• Purity: 95%