N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 487925
• Molecular Formular: C17H22N2O4S2
• Molecular Mass: 382.49758
• Monoisotopic Mass: 382.10209919
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2c(cc(o2)C)C)CCC1
• Canonical SMILES: Cc1cc(c(o1)C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C17H22N2O4S2/c1-12-9-13(2)23-16(12)17(20)19-7-3-5-14(11-19)10-18-25(21,22)15-6-4-8-24-15/h4,6,8-9,14,18H,3,5,7,10-11H2,1-2H3
• InChIKey: OKDOFVRNMXOBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[1-(3,5-dimethyl-2-furoyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.132459
• LogD (pH = 7.4): 2.1176152
• Log P: 2.1326523
• Molar Refractivity: 97.0721 cm^3
• Polarizability: 37.53801 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -4.78
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4