2-(4-chlorophenoxy)-5-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 232448
• Molecular Formular: C17H19ClN2O3S
• Molecular Mass: 366.86236
• Monoisotopic Mass: 366.08049116
• SMILES: S(=O)(=O)(c1cc(c(Oc2ccc(Cl)cc2)cc1)N)N1CCCCC1
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1N)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H19ClN2O3S/c18-13-4-6-14(7-5-13)23-17-9-8-15(12-16(17)19)24(21,22)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11,19H2
• InChIKey: QKFYVRLUWICUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-5-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-(4-chlorophenoxy)-5-(piperidine-1-sulfonyl)aniline
• Synonyms: 2-(4-Chloro-phenoxy)-5-(piperidine-1-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD04613027
• PubChem SID: 164288358
• PubChem CID: 3487927

CALCULATED PROPERTIES

• Acid pKa: 18.524551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1523824
• LogD (pH = 7.4): 3.1524005
• Log P: 3.1524007
• Molar Refractivity: 95.8973 cm^3
• Polarizability: 37.433437 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.794

Product Information

• Purity: 95%