N-(6-chloro-2-methylpyridin-3-yl)-4-(dimethylsulfamoyl)piperazine-1-carboxamide

• ChemBase ID: 508581
• Molecular Formular: C13H20ClN5O3S
• Molecular Mass: 361.8476
• Monoisotopic Mass: 361.09753821
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2c(nc(cc2)Cl)C)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)C(=O)Nc1ccc(nc1C)Cl)C
• InChI: InChI=1S/C13H20ClN5O3S/c1-10-11(4-5-12(14)15-10)16-13(20)18-6-8-19(9-7-18)23(21,22)17(2)3/h4-5H,6-9H2,1-3H3,(H,16,20)
• InChIKey: VVUSDPZNFCDOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-2-methylpyridin-3-yl)-4-(dimethylsulfamoyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(6-chloro-2-methylpyridin-3-yl)-4-(dimethylsulfamoyl)piperazine-1-carboxamide
• Synonyms: N-(6-chloro-2-methylpyridin-3-yl)-4-[(dimethylamino)sulfonyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.285012
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37698638
• LogD (pH = 7.4): -0.3769728
• Log P: -0.37696716
• Molar Refractivity: 90.1822 cm^3
• Polarizability: 34.597507 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.48
• LOG S: -2.74
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 1