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

• ChemBase ID: 463424
• Molecular Formular: C15H19N3O4S3
• Molecular Mass: 401.52406
• Monoisotopic Mass: 401.0537691
• SMILES: S(=O)(=O)(N1CC(CNS(=O)(=O)c2sccc2)CCC1)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H19N3O4S3/c19-24(20,15-6-3-9-23-15)17-10-13-4-2-8-18(12-13)25(21,22)14-5-1-7-16-11-14/h1,3,5-7,9,11,13,17H,2,4,8,10,12H2
• InChIKey: VPALJEXHRAOVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89693266
• LogD (pH = 7.4): 0.8821038
• Log P: 0.897141
• Molar Refractivity: 95.4129 cm^3
• Polarizability: 38.703518 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.31
• LOG S: -3.01
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 4