N-{[1-(thiophene-3-sulfonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 746056
• Molecular Formular: C14H18N2O4S4
• Molecular Mass: 406.56372
• Monoisotopic Mass: 406.01494107
• SMILES: S(=O)(=O)(N1CC(CNS(=O)(=O)c2sccc2)CCC1)c1ccsc1
• Canonical SMILES: O=S(=O)(c1ccsc1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H18N2O4S4/c17-23(18,14-4-2-7-22-14)15-9-12-3-1-6-16(10-12)24(19,20)13-5-8-21-11-13/h2,4-5,7-8,11-12,15H,1,3,6,9-10H2
• InChIKey: UAIMQQABFRBESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(thiophene-3-sulfonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(thiophene-3-sulfonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[1-(3-thienylsulfonyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.895062
• LogD (pH = 7.4): 1.8802184
• Log P: 1.8952553
• Molar Refractivity: 94.6756 cm^3
• Polarizability: 38.32129 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -3.59
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4