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

• ChemBase ID: 253160
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CCCCC1)c1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H18N2O2S/c13-10-11-6-2-3-7-12(11)17(15,16)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10,13H2
• InChIKey: DKCONARVRUECOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperidine-1-sulfonyl)phenyl]methanamine
• IUPAC Traditional name: [2-(piperidine-1-sulfonyl)phenyl]methanamine
• Synonyms: 1-[2-(piperidin-1-ylsulfonyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD08729225
• PubChem SID: 164309070
• PubChem CID: 16227661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7524072
• LogD (pH = 7.4): -0.19880383
• Log P: 1.0027633
• Molar Refractivity: 68.6247 cm^3
• Polarizability: 27.44318 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%