N-{[1-(5-chloro-2-methoxybenzenesulfonyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 569275
• Molecular Formular: C18H21ClN2O5S
• Molecular Mass: 412.88774
• Monoisotopic Mass: 412.08597046
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC(C1)CNC(=O)c1ccco1)Cl
• InChI: InChI=1S/C18H21ClN2O5S/c1-25-15-7-6-14(19)10-17(15)27(23,24)21-8-2-4-13(12-21)11-20-18(22)16-5-3-9-26-16/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3,(H,20,22)
• InChIKey: XSNYFLMQUPULKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(5-chloro-2-methoxybenzenesulfonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(5-chloro-2-methoxybenzenesulfonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-3-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9196051
• LogD (pH = 7.4): 1.919605
• Log P: 1.9196051
• Molar Refractivity: 101.8835 cm^3
• Polarizability: 39.739594 Å^3
• Polar Surface Area: 88.85 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: 2.31
• LOG S: -3.9
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4