4-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 420955
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: S(=O)(=O)(c1ccc(CN2C(=O)CCC(C2)(CCC=C(C)C)C)cc1)N
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H28N2O3S/c1-15(2)5-4-11-19(3)12-10-18(22)21(14-19)13-16-6-8-17(9-7-16)25(20,23)24/h5-9H,4,10-14H2,1-3H3,(H2,20,23,24)
• InChIKey: CDDMGYLXAOEFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}benzenesulfonamide
• Synonyms: 4-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8218198
• LogD (pH = 7.4): 2.8212416
• Log P: 2.8218272
• Molar Refractivity: 101.1984 cm^3
• Polarizability: 39.774807 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: 3.15
• LOG S: -4.96
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 6