4-(4-chloro-6-methylpyrimidin-2-yl)-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase ID: 62592
• Molecular Formular: C12H19ClN4O2S
• Molecular Mass: 318.82286
• Monoisotopic Mass: 318.09172455
• SMILES: S(=O)(=O)(N1CCC(c2nc(cc(n2)C)Cl)CC1)N(C)C
• Canonical SMILES: Cc1cc(Cl)nc(n1)C1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H19ClN4O2S/c1-9-8-11(13)15-12(14-9)10-4-6-17(7-5-10)20(18,19)16(2)3/h8,10H,4-7H2,1-3H3
• InChIKey: RKIJBRCNGVDKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-6-methylpyrimidin-2-yl)-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC Traditional name: 4-(4-chloro-6-methylpyrimidin-2-yl)-N,N-dimethylpiperidine-1-sulfonamide
• Synonyms: 4-(4-Chloro-6-methyl-pyrimidin-2-yl)-piperidine-1-sulfonic acid dimethylamide

Database IDs

• MDL Number: MFCD19691590
• PubChem SID: 162028331
• PubChem CID: 66509928

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.936948
• LogD (pH = 7.4): 0.9369949
• Log P: 0.9369955
• Molar Refractivity: 79.9709 cm^3
• Polarizability: 31.31781 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false