N-(4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl}phenyl)methanesulfonamide dihydrochloride

• ChemBase ID: 134100
• Molecular Formular: C21H29Cl2N3O3S
• Molecular Mass: 474.44426
• Monoisotopic Mass: 473.13066816
• SMILES: Cc1cccc(n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)C.Cl.Cl
• Canonical SMILES: Cc1cccc(n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)C.Cl.Cl
• InChI: InChI=1S/C21H27N3O3S.2ClH/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27;;/h3-9,18,23H,10-15H2,1-2H3;2*1H
• InChIKey: ZQBNWMFBOSOOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl}phenyl)methanesulfonamide dihydrochloride
• IUPAC Traditional name: N-(4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl}phenyl)methanesulfonamide dihydrochloride
• Synonyms: N-[4-[[1-[2-(6-Methyl-2-pyridinyl)ethyl]-4-piperidinyl]carbonyl]phenyl]methanesulfonamide dihydrochloride; E-4031

Database IDs

• CAS Number: 113559-13-0
• MDL Number: MFCD01754739
• PubChem SID: 162228377
• PubChem CID: 3087190

CALCULATED PROPERTIES

• Acid pKa: 8.862118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1165508
• LogD (pH = 7.4): 0.6604792
• Log P: 1.0086358
• Molar Refractivity: 110.0947 cm^3
• Polarizability: 43.439648 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: off-white solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - M5060

Biochem/physiol Actions
E-4031 selectively blocks hERG K+ channels.