[3-(piperidine-1-sulfonyl)phenyl]methanamine

• ChemBase ID: 267701
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H18N2O2S/c13-10-11-5-4-6-12(9-11)17(15,16)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10,13H2
• InChIKey: CHDVLTXVOJUOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(piperidine-1-sulfonyl)phenyl]methanamine
• IUPAC Traditional name: [3-(piperidine-1-sulfonyl)phenyl]methanamine
• Synonyms: [3-(piperidine-1-sulfonyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD09736168
• PubChem SID: 164323611
• PubChem CID: 16789404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8667576
• LogD (pH = 7.4): -0.4720414
• Log P: 1.0027633
• Molar Refractivity: 68.6247 cm^3
• Polarizability: 27.44284 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%