4-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase ID: 512687
• Molecular Formular: C16H24N2O3S2
• Molecular Mass: 356.50336
• Monoisotopic Mass: 356.12283464
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H24N2O3S2/c1-13-5-2-3-6-15(13)22-14-8-10-18(11-9-14)16(19)7-4-12-23(17,20)21/h2-3,5-6,14H,4,7-12H2,1H3,(H2,17,20,21)
• InChIKey: JLKFQTQMLAOUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-{4-[(2-methylphenyl)thio]-1-piperidinyl}-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0049711
• LogD (pH = 7.4): 1.0049523
• Log P: 1.0049715
• Molar Refractivity: 94.7648 cm^3
• Polarizability: 37.518444 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.48
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 6