3-(azocane-1-carbonyl)-N-(oxan-3-yl)benzene-1-sulfonamide

• ChemBase ID: 653635
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(NC1COCCC1)c1cc(C(=O)N2CCCCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCOC1)N1CCCCCCC1
• InChI: InChI=1S/C19H28N2O4S/c22-19(21-11-4-2-1-3-5-12-21)16-8-6-10-18(14-16)26(23,24)20-17-9-7-13-25-15-17/h6,8,10,14,17,20H,1-5,7,9,11-13,15H2
• InChIKey: MZFNYWSEHVWAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocane-1-carbonyl)-N-(oxan-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azocane-1-carbonyl)-N-(oxan-3-yl)benzenesulfonamide
• Synonyms: 3-(azocan-1-ylcarbonyl)-N-(tetrahydro-2H-pyran-3-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2590208
• LogD (pH = 7.4): 2.2577186
• Log P: 2.2590375
• Molar Refractivity: 101.5831 cm^3
• Polarizability: 39.795387 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.62
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3