3-[(6-chloropyridin-3-yl)methyl]-N,N-dimethylpyrrolidine-1-sulfonamide

• ChemBase ID: 62095
• Molecular Formular: C12H18ClN3O2S
• Molecular Mass: 303.80822
• Monoisotopic Mass: 303.08082551
• SMILES: S(=O)(=O)(N1CC(Cc2cnc(Cl)cc2)CC1)N(C)C
• Canonical SMILES: Clc1ccc(cn1)CC1CCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H18ClN3O2S/c1-15(2)19(17,18)16-6-5-11(9-16)7-10-3-4-12(13)14-8-10/h3-4,8,11H,5-7,9H2,1-2H3
• InChIKey: TYAWHIGCCVVWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloropyridin-3-yl)methyl]-N,N-dimethylpyrrolidine-1-sulfonamide
• IUPAC Traditional name: 3-[(6-chloropyridin-3-yl)methyl]-N,N-dimethylpyrrolidine-1-sulfonamide
• Synonyms: 3-(6-Chloro-pyridin-3-ylmethyl)-pyrrolidine-1-sulfonic acid dimethylamide

Database IDs

• MDL Number: MFCD19691597
• PubChem SID: 162027834
• PubChem CID: 66509955

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8590797
• LogD (pH = 7.4): 0.85909253
• Log P: 0.8590927
• Molar Refractivity: 76.8462 cm^3
• Polarizability: 30.40649 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false