2-(3,5-dichlorophenoxy)-5-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 233757
• Molecular Formular: C17H18Cl2N2O3S
• Molecular Mass: 401.30742
• Monoisotopic Mass: 400.04151881
• SMILES: S(=O)(=O)(c1cc(c(Oc2cc(cc(c2)Cl)Cl)cc1)N)N1CCCCC1
• Canonical SMILES: Clc1cc(cc(c1)Cl)Oc1ccc(cc1N)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H18Cl2N2O3S/c18-12-8-13(19)10-14(9-12)24-17-5-4-15(11-16(17)20)25(22,23)21-6-2-1-3-7-21/h4-5,8-11H,1-3,6-7,20H2
• InChIKey: XPMZQAIUBZVBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenoxy)-5-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-(3,5-dichlorophenoxy)-5-(piperidine-1-sulfonyl)aniline
• Synonyms: 2-(3,5-dichlorophenoxy)-5-(piperidin-1-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD06655020
• PubChem SID: 164289667
• PubChem CID: 3377124

CALCULATED PROPERTIES

• Acid pKa: 18.518879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.756431
• LogD (pH = 7.4): 3.7564452
• Log P: 3.7564454
• Molar Refractivity: 100.7021 cm^3
• Polarizability: 39.359707 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.507

Product Information

• Purity: 95%