2-[(4-benzylpiperidin-1-yl)sulfonyl]ethan-1-amine; oxalic acid

• ChemBase ID: 124477
• Molecular Formular: C16H24N2O6S
• Molecular Mass: 372.43656
• Monoisotopic Mass: 372.1355075
• SMILES: S(=O)(=O)(N1CCC(Cc2ccccc2)CC1)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCS(=O)(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H22N2O2S.C2H2O4/c15-8-11-19(17,18)16-9-6-14(7-10-16)12-13-4-2-1-3-5-13;3-1(4)2(5)6/h1-5,14H,6-12,15H2;(H,3,4)(H,5,6)
• InChIKey: MWWLWTJZFADKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-benzylpiperidin-1-yl)sulfonyl]ethan-1-amine; oxalic acid
• IUPAC Traditional name: 2-(4-benzylpiperidin-1-ylsulfonyl)ethanamine; oxalic acid
• Synonyms: 2-((4-benzylpiperidin-1-yl)sulfonyl)ethanamine oxalate

Database IDs

• PubChem SID: 162218830
• PubChem CID: 51051999

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.705808
• LogD (pH = 7.4): -0.09926045
• Log P: 0.9830659
• Molar Refractivity: 77.3205 cm^3
• Polarizability: 31.089931 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2