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

• ChemBase ID: 233646
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: S(=O)(=O)(c1cc(c(Oc2c(OC)cccc2)cc1)N)N1CCCCC1
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1N)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C18H22N2O4S/c1-23-17-7-3-4-8-18(17)24-16-10-9-14(13-15(16)19)25(21,22)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12,19H2,1H3
• InChIKey: QLGGEXGBYCUQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04614730
• PubChem SID: 164289556
• PubChem CID: 3543051

CALCULATED PROPERTIES

• Acid pKa: 18.47786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3906636
• LogD (pH = 7.4): 2.3906846
• Log P: 2.3906848
• Molar Refractivity: 97.5557 cm^3
• Polarizability: 38.07951 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 165°C
• Hydrophobicity(logP): 3.65

Product Information

• Purity: 95%