N-{[1-(4-methanesulfonylbenzenesulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 691201
• Molecular Formular: C18H22N2O5S3
• Molecular Mass: 442.57268
• Monoisotopic Mass: 442.06908481
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2sccc2)CCC1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H22N2O5S3/c1-27(22,23)15-6-8-16(9-7-15)28(24,25)20-10-2-4-14(13-20)12-19-18(21)17-5-3-11-26-17/h3,5-9,11,14H,2,4,10,12-13H2,1H3,(H,19,21)
• InChIKey: CZPDGHIPUYJNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methanesulfonylbenzenesulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{[1-(4-methanesulfonylbenzenesulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-[(1-{[4-(methylsulfonyl)phenyl]sulfonyl}-3-piperidinyl)methyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1661749
• LogD (pH = 7.4): 1.1661749
• Log P: 1.1661749
• Molar Refractivity: 109.1181 cm^3
• Polarizability: 43.116856 Å^3
• Polar Surface Area: 100.62 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: 1.11
• LOG S: -4.0
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4