2-[3-(2-methylphenyl)piperidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase ID: 717645
• Molecular Formular: C17H20N2O3S2
• Molecular Mass: 364.4823
• Monoisotopic Mass: 364.09153451
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C17H20N2O3S2/c1-12-5-2-3-7-14(12)13-6-4-9-19(11-13)17(20)16-15(8-10-23-16)24(18,21)22/h2-3,5,7-8,10,13H,4,6,9,11H2,1H3,(H2,18,21,22)
• InChIKey: XJWYKEIWTXRNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylphenyl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC Traditional name: 2-[3-(2-methylphenyl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• Synonyms: 2-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.990992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6525905
• LogD (pH = 7.4): 2.6429858
• Log P: 2.6527147
• Molar Refractivity: 95.7274 cm^3
• Polarizability: 37.003914 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.46
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3