3-(6-chloro-2-methylpyrimidin-4-yl)-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase ID: 62606
• Molecular Formular: C12H19ClN4O2S
• Molecular Mass: 318.82286
• Monoisotopic Mass: 318.09172455
• SMILES: S(=O)(=O)(N1CC(c2nc(nc(c2)Cl)C)CCC1)N(C)C
• Canonical SMILES: Clc1cc(nc(n1)C)C1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H19ClN4O2S/c1-9-14-11(7-12(13)15-9)10-5-4-6-17(8-10)20(18,19)16(2)3/h7,10H,4-6,8H2,1-3H3
• InChIKey: QCJUCDRSGHOASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-2-methylpyrimidin-4-yl)-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC Traditional name: 3-(6-chloro-2-methylpyrimidin-4-yl)-N,N-dimethylpiperidine-1-sulfonamide
• Synonyms: 3-(6-Chloro-2-methyl-pyrimidin-4-yl)-piperidine-1-sulfonic acid dimethylamide

Database IDs

• MDL Number: MFCD21606026
• PubChem SID: 162028345
• PubChem CID: 66509323

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0828404
• LogD (pH = 7.4): 1.0829339
• Log P: 1.0829351
• Molar Refractivity: 79.8169 cm^3
• Polarizability: 31.318245 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