N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 618426
• Molecular Formular: C16H23FN2O5S
• Molecular Mass: 374.4276232
• Monoisotopic Mass: 374.13117107
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(COC2CCCCC2)O)c(cc1)F)N
• Canonical SMILES: OC(COC1CCCCC1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H23FN2O5S/c17-15-7-6-13(25(18,22)23)8-14(15)16(21)19-9-11(20)10-24-12-4-2-1-3-5-12/h6-8,11-12,20H,1-5,9-10H2,(H,19,21)(H2,18,22,23)
• InChIKey: WRWHMBOLYYAZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.55143
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.91822076
• LogD (pH = 7.4): 0.9155506
• Log P: 0.918255
• Molar Refractivity: 90.4276 cm^3
• Polarizability: 35.43287 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.37
• LOG S: -3.1
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 7