4-[(pyrrolidine-1-sulfonyl)methyl]aniline

• ChemBase ID: 159807
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: c1c(ccc(c1)CS(=O)(=O)N1CCCC1)N
• Canonical SMILES: Nc1ccc(cc1)CS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
• InChIKey: VNSKHALYBQZMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(pyrrolidine-1-sulfonyl)methyl]aniline
• IUPAC Traditional name: 4-[(pyrrolidine-1-sulfonyl)methyl]aniline
• Synonyms: 4-[(1-Pyrrolidinylsulfonyl)methyl]benzenamine; 1-[[(4-Aminophenyl)methyl]sulfonyl]pyrrolidine; N-((4-Aminobenzenemethane)sulfonyl)pyrrolidine; 1-((4-Aminobenzenemethane)sulfonyl)pyrrolidine

Database IDs

• CAS Number: 334981-10-1
• PubChem SID: 162253942
• PubChem CID: 11184058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34566858
• LogD (pH = 7.4): 0.3653792
• Log P: 0.36563647
• Molar Refractivity: 64.8381 cm^3
• Polarizability: 25.264238 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid
• Melting Point: 170-176°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A591465

Intermediate in the preparation of Almotriptan.

REFERENCES

• Carotti, A., et al.: J. Med. Chem., 49, 282 (2006)