2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase ID: 642513
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N4O3S2/c1-2-19-10-7-17-16(19)13-5-8-20(9-6-13)14(21)12-18-25(22,23)15-4-3-11-24-15/h3-4,7,10-11,13,18H,2,5-6,8-9,12H2,1H3
• InChIKey: XQIUWVMPVKZVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• Synonyms: N-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}thiophene-2-sulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.772653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.039851926
• LogD (pH = 7.4): 0.675771
• Log P: 0.7225643
• Molar Refractivity: 95.9155 cm^3
• Polarizability: 37.759422 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.76
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5