2-(piperidin-1-yl)-5-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 229599
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: S(=O)(=O)(c1cc(c(N2CCCCC2)cc1)N)N1CCCCC1
• Canonical SMILES: Nc1cc(ccc1N1CCCCC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H25N3O2S/c17-15-13-14(22(20,21)19-11-5-2-6-12-19)7-8-16(15)18-9-3-1-4-10-18/h7-8,13H,1-6,9-12,17H2
• InChIKey: WXYOQQXFTYACAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-5-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-(piperidin-1-yl)-5-(piperidine-1-sulfonyl)aniline
• Synonyms: 5-(Piperidine-1-sulfonyl)-2-piperidin-1-yl-phenylamine

Database IDs

• CAS Number: 59504-48-2
• MDL Number: MFCD02708222
• PubChem SID: 164285509
• PubChem CID: 3767016

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.005684
• LogD (pH = 7.4): 2.0064688
• Log P: 2.0064788
• Molar Refractivity: 91.4223 cm^3
• Polarizability: 34.843163 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 3.252

Product Information

• Purity: 95%