2-{4-[(2-methylpiperidin-1-yl)sulfonyl]phenyl}ethan-1-amine

• ChemBase ID: 16681
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: N1(S(=O)(=O)c2ccc(cc2)CCN)C(CCCC1)C
• Canonical SMILES: NCCc1ccc(cc1)S(=O)(=O)N1CCCCC1C
• InChI: InChI=1S/C14H22N2O2S/c1-12-4-2-3-11-16(12)19(17,18)14-7-5-13(6-8-14)9-10-15/h5-8,12H,2-4,9-11,15H2,1H3
• InChIKey: AKNMFKYHSBWRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-methylpiperidin-1-yl)sulfonyl]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-[4-(2-methylpiperidin-1-ylsulfonyl)phenyl]ethanamine
• Synonyms: 2-[4-(2-Methyl-piperidine-1-sulfonyl)-phenyl]-ethylamine

Database IDs

• MDL Number: MFCD03067042
• PubChem SID: 160979988
• PubChem CID: 620154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2971436
• LogD (pH = 7.4): -0.52858496
• Log P: 1.7079995
• Molar Refractivity: 77.7985 cm^3
• Polarizability: 31.0492 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false