2,3-dimethyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 767241
• Molecular Formular: C16H24N2O3S2
• Molecular Mass: 356.50336
• Monoisotopic Mass: 356.12283464
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CSC)CCC2)cc(c1C)C)N
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H24N2O3S2/c1-11-7-14(8-15(12(11)2)23(17,20)21)16(19)18-6-4-5-13(9-18)10-22-3/h7-8,13H,4-6,9-10H2,1-3H3,(H2,17,20,21)
• InChIKey: QKYIYHBAKKZWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 2,3-dimethyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}benzenesulfonamide
• Synonyms: 2,3-dimethyl-5-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.17618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.362699
• LogD (pH = 7.4): 2.362064
• Log P: 2.3627074
• Molar Refractivity: 96.2932 cm^3
• Polarizability: 37.208454 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.84
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 4