N-cyclohexyl-4-(pyrimidin-5-yl)benzene-1-sulfonamide

• ChemBase ID: 432537
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: S(=O)(=O)(NC1CCCCC1)c1ccc(c2cncnc2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)c1cncnc1)NC1CCCCC1
• InChI: InChI=1S/C16H19N3O2S/c20-22(21,19-15-4-2-1-3-5-15)16-8-6-13(7-9-16)14-10-17-12-18-11-14/h6-12,15,19H,1-5H2
• InChIKey: YPLJQRCZKXAXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-(pyrimidin-5-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-cyclohexyl-4-(pyrimidin-5-yl)benzenesulfonamide
• Synonyms: N-cyclohexyl-4-pyrimidin-5-ylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.058784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.325905
• LogD (pH = 7.4): 2.3250947
• Log P: 2.3259382
• Molar Refractivity: 85.9273 cm^3
• Polarizability: 35.080772 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.5
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3