N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 537550
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(NC1CC2(OCC1)CCOCC2)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)n1cccn1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H23N3O4S/c22-26(23,17-4-2-16(3-5-17)21-10-1-9-19-21)20-15-6-11-25-18(14-15)7-12-24-13-8-18/h1-5,9-10,15,20H,6-8,11-14H2
• InChIKey: WTIUWNKJMSDTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(pyrazol-1-yl)benzenesulfonamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-4-(1H-pyrazol-1-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.666382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.73485225
• LogD (pH = 7.4): 0.73470306
• Log P: 0.73491204
• Molar Refractivity: 98.3149 cm^3
• Polarizability: 39.205563 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.38
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3