3-(azetidine-1-carbonyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 555968
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C18H22N4O3S/c1-13-11-14(2)21-17(20-13)7-8-19-26(24,25)16-6-3-5-15(12-16)18(23)22-9-4-10-22/h3,5-6,11-12,19H,4,7-10H2,1-2H3
• InChIKey: FKECCFGYNNWOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8847463
• LogD (pH = 7.4): 0.8842029
• Log P: 0.88552356
• Molar Refractivity: 99.5508 cm^3
• Polarizability: 38.282352 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -2.3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5