3-({1,9-dioxaspiro[5.5]undecan-4-yl}sulfamoyl)-N,N-dimethylbenzamide

• ChemBase ID: 499598
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(NC1CC2(OCC1)CCOCC2)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C18H26N2O5S/c1-20(2)17(21)14-4-3-5-16(12-14)26(22,23)19-15-6-9-25-18(13-15)7-10-24-11-8-18/h3-5,12,15,19H,6-11,13H2,1-2H3
• InChIKey: YNXMKHKLJVERME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1,9-dioxaspiro[5.5]undecan-4-yl}sulfamoyl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-({1,9-dioxaspiro[5.5]undecan-4-yl}sulfamoyl)-N,N-dimethylbenzamide
• Synonyms: 3-[(1,9-dioxaspiro[5.5]undec-4-ylamino)sulfonyl]-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.052930467
• LogD (pH = 7.4): -0.054211106
• Log P: -0.052914016
• Molar Refractivity: 98.825 cm^3
• Polarizability: 38.686745 Å^3
• Polar Surface Area: 84.94 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: 0.1
• LOG S: -3.38
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3