4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}aniline

• ChemBase ID: 113586
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: S(=O)(=O)(N1C(c2cnccc2)CCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C16H19N3O2S/c17-14-6-8-15(9-7-14)22(20,21)19-11-2-1-5-16(19)13-4-3-10-18-12-13/h3-4,6-10,12,16H,1-2,5,11,17H2
• InChIKey: TYAINMIHJGKNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}aniline
• IUPAC Traditional name: 4-[2-(pyridin-3-yl)piperidin-1-ylsulfonyl]aniline
• Synonyms: {4-[(2-Pyridin-3-ylpiperidin-1-yl)sulfonyl]phenyl}amine

Database IDs

• MDL Number: MFCD03030165
• PubChem SID: 162099133
• PubChem CID: 2770922

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5466008
• LogD (pH = 7.4): 1.6136929
• Log P: 1.6146367
• Molar Refractivity: 86.9776 cm^3
• Polarizability: 33.912197 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.63

Product Information

• Purity: 95+%