2-(3-methylphenoxy)-5-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 232389
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: S(=O)(=O)(c1cc(c(Oc2cc(ccc2)C)cc1)N)N1CCCCC1
• Canonical SMILES: Cc1cccc(c1)Oc1ccc(cc1N)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C18H22N2O3S/c1-14-6-5-7-15(12-14)23-18-9-8-16(13-17(18)19)24(21,22)20-10-3-2-4-11-20/h5-9,12-13H,2-4,10-11,19H2,1H3
• InChIKey: SBSOKOKKJDPTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenoxy)-5-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-(3-methylphenoxy)-5-(piperidine-1-sulfonyl)aniline
• Synonyms: 5-(Piperidine-1-sulfonyl)-2-m-tolyloxy-phenylamine

Database IDs

• MDL Number: MFCD04612887
• PubChem SID: 164288299
• PubChem CID: 4461800

CALCULATED PROPERTIES

• Acid pKa: 18.524202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0617511
• LogD (pH = 7.4): 3.061777
• Log P: 3.0617774
• Molar Refractivity: 96.1337 cm^3
• Polarizability: 37.312046 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.58

Product Information

• Purity: 95%