3-{[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl}-N-(oxan-4-yl)benzamide

• ChemBase ID: 789407
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](O)CCCC1)c1cc(C(=O)NC2CCOCC2)ccc1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cccc(c1)C(=O)NC1CCOCC1
• InChI: InChI=1S/C18H26N2O5S/c21-17-7-2-1-6-16(17)20-26(23,24)15-5-3-4-13(12-15)18(22)19-14-8-10-25-11-9-14/h3-5,12,14,16-17,20-21H,1-2,6-11H2,(H,19,22)/t16-,17-/m0/s1
• InChIKey: WBIMQKCVXJYDKS-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl}-N-(oxan-4-yl)benzamide
• IUPAC Traditional name: 3-{[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl}-N-(oxan-4-yl)benzamide
• Synonyms: 3-({[(1S*,2S*)-2-hydroxycyclohexyl]amino}sulfonyl)-N-(tetrahydro-2H-pyran-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86551
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.56280524
• LogD (pH = 7.4): 0.5615072
• Log P: 0.56282204
• Molar Refractivity: 97.9389 cm^3
• Polarizability: 38.617214 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.66
• LOG S: -2.55
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4