4-(3-chloropyrazin-2-yl)-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase ID: 62599
• Molecular Formular: C11H17ClN4O2S
• Molecular Mass: 304.79628
• Monoisotopic Mass: 304.07607448
• SMILES: S(=O)(=O)(N1CCC(c2c(nccn2)Cl)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)c1nccnc1Cl)C
• InChI: InChI=1S/C11H17ClN4O2S/c1-15(2)19(17,18)16-7-3-9(4-8-16)10-11(12)14-6-5-13-10/h5-6,9H,3-4,7-8H2,1-2H3
• InChIKey: MSIRNQCHCLOFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloropyrazin-2-yl)-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC Traditional name: 4-(3-chloropyrazin-2-yl)-N,N-dimethylpiperidine-1-sulfonamide
• Synonyms: 4-(3-Chloro-pyrazin-2-yl)-piperidine-1-sulfonic acid dimethylamide

Database IDs

• MDL Number: MFCD21606023
• PubChem SID: 162028338
• PubChem CID: 66509325

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.30665183
• LogD (pH = 7.4): -0.30665034
• Log P: -0.3066503
• Molar Refractivity: 74.3684 cm^3
• Polarizability: 29.574835 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