[2-(pyrrolidine-1-sulfonyl)phenyl]methanamine

• ChemBase ID: 234950
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1CCCC1)c1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H16N2O2S/c12-9-10-5-1-2-6-11(10)16(14,15)13-7-3-4-8-13/h1-2,5-6H,3-4,7-9,12H2
• InChIKey: SWUNPFIXEBUMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyrrolidine-1-sulfonyl)phenyl]methanamine
• IUPAC Traditional name: [2-(pyrrolidine-1-sulfonyl)phenyl]methanamine
• Synonyms: [2-(pyrrolidine-1-sulfonyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD09731610
• PubChem SID: 164290860
• PubChem CID: 16784866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.196976
• LogD (pH = 7.4): -0.6433724
• Log P: 0.55819464
• Molar Refractivity: 64.0237 cm^3
• Polarizability: 25.60446 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.923

Product Information

• Purity: 95%