2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase ID: 495879
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N4O3S2/c1-2-19-9-7-17-16(19)13-5-3-8-20(12-13)14(21)11-18-25(22,23)15-6-4-10-24-15/h4,6-7,9-10,13,18H,2-3,5,8,11-12H2,1H3
• InChIKey: USGMGTKCPJEAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• Synonyms: N-{2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-thiophenesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.772565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20944493
• LogD (pH = 7.4): 0.8334277
• Log P: 0.8784718
• Molar Refractivity: 95.7615 cm^3
• Polarizability: 37.759335 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: 0.94
• LOG S: -2.79
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5