N-tert-butyl-2-(4-cyclopentylpyrimidin-2-yl)benzene-1-sulfonamide

• ChemBase ID: 659452
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: S(=O)(=O)(c1c(c2nc(C3CCCC3)ccn2)cccc1)NC(C)(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccccc1c1nccc(n1)C1CCCC1)(C)C
• InChI: InChI=1S/C19H25N3O2S/c1-19(2,3)22-25(23,24)17-11-7-6-10-15(17)18-20-13-12-16(21-18)14-8-4-5-9-14/h6-7,10-14,22H,4-5,8-9H2,1-3H3
• InChIKey: KTWGVJYKABJLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-(4-cyclopentylpyrimidin-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-2-(4-cyclopentylpyrimidin-2-yl)benzenesulfonamide
• Synonyms: N-(tert-butyl)-2-(4-cyclopentylpyrimidin-2-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.496688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9755769
• LogD (pH = 7.4): 3.9724865
• Log P: 3.9756498
• Molar Refractivity: 110.1863 cm^3
• Polarizability: 39.858807 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -5.45
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4