N-({1-[(5-ethylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 696676
• Molecular Formular: C16H22N2O4S4
• Molecular Mass: 434.61688
• Monoisotopic Mass: 434.04624119
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CC(CNS(=O)(=O)c2sccc2)CCC1
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N2O4S4/c1-2-14-7-8-16(24-14)26(21,22)18-9-3-5-13(12-18)11-17-25(19,20)15-6-4-10-23-15/h4,6-8,10,13,17H,2-3,5,9,11-12H2,1H3
• InChIKey: BYWOKNIJIFYEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-ethylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(5-ethylthiophen-2-ylsulfonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-({1-[(5-ethyl-2-thienyl)sulfonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1514874
• LogD (pH = 7.4): 3.136644
• Log P: 3.151681
• Molar Refractivity: 103.4158 cm^3
• Polarizability: 41.90146 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.41
• LOG S: -4.47
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4