2-[5-(piperidine-1-sulfonyl)thiophen-2-yl]ethan-1-amine

• ChemBase ID: 283116
• Molecular Formular: C11H18N2O2S2
• Molecular Mass: 274.40282
• Monoisotopic Mass: 274.08096983
• SMILES: S(=O)(=O)(c1sc(cc1)CCN)N1CCCCC1
• Canonical SMILES: NCCc1ccc(s1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H18N2O2S2/c12-7-6-10-4-5-11(16-10)17(14,15)13-8-2-1-3-9-13/h4-5H,1-3,6-9,12H2
• InChIKey: INOFADRYFQAUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(piperidine-1-sulfonyl)thiophen-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(piperidine-1-sulfonyl)thiophen-2-yl]ethanamine
• Synonyms: 2-[5-(piperidine-1-sulfonyl)thiophen-2-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD12425350
• PubChem SID: 180668647
• PubChem CID: 43420053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6178037
• LogD (pH = 7.4): -0.68027014
• Log P: 1.3703018
• Molar Refractivity: 69.5399 cm^3
• Polarizability: 27.929337 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.542

Product Information

• Purity: 95%