N-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 551807
• Molecular Formular: C18H28N2O5S
• Molecular Mass: 384.49032
• Monoisotopic Mass: 384.17189301
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NCCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H28N2O5S/c1-23-16-2-4-17(5-3-16)26(21,22)20-10-9-19-15-6-11-25-18(14-15)7-12-24-13-8-18/h2-5,15,19-20H,6-14H2,1H3
• InChIKey: CWDZZJZEYJPMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-{1,9-dioxaspiro[5.5]undecan-4-ylamino}ethyl)-4-methoxybenzenesulfonamide
• Synonyms: N-[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.47701
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9962955
• LogD (pH = 7.4): -1.7067176
• Log P: -0.05667037
• Molar Refractivity: 99.1408 cm^3
• Polarizability: 39.86991 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.66
• LOG S: -2.2
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6