3-[(6-bromopyridin-2-yl)methyl]-N,N-dimethylpyrrolidine-1-sulfonamide

• ChemBase ID: 62096
• Molecular Formular: C12H18BrN3O2S
• Molecular Mass: 348.25922
• Monoisotopic Mass: 347.03030983
• SMILES: S(=O)(=O)(N1CC(Cc2nc(Br)ccc2)CC1)N(C)C
• Canonical SMILES: Brc1cccc(n1)CC1CCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H18BrN3O2S/c1-15(2)19(17,18)16-7-6-10(9-16)8-11-4-3-5-12(13)14-11/h3-5,10H,6-9H2,1-2H3
• InChIKey: CPRWTWILJDKIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-bromopyridin-2-yl)methyl]-N,N-dimethylpyrrolidine-1-sulfonamide
• IUPAC Traditional name: 3-[(6-bromopyridin-2-yl)methyl]-N,N-dimethylpyrrolidine-1-sulfonamide
• Synonyms: 3-(6-Bromo-pyridin-2-ylmethyl)-pyrrolidine-1-sulfonic acid dimethylamide

Database IDs

• MDL Number: MFCD19691649
• PubChem SID: 162027835
• PubChem CID: 66510071

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.88304883
• LogD (pH = 7.4): 0.8830613
• Log P: 0.88306147
• Molar Refractivity: 79.0213 cm^3
• Polarizability: 31.345945 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