2-methanesulfonyl-5-(pyrrolidin-1-yl)aniline

• ChemBase ID: 22127
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: c1(ccc(cc1N)N1CCCC1)S(=O)(=O)C
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)C)N1CCCC1
• InChI: InChI=1S/C11H16N2O2S/c1-16(14,15)11-5-4-9(8-10(11)12)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3
• InChIKey: BVGVUUQERVBVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-5-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 2-methanesulfonyl-5-(pyrrolidin-1-yl)aniline
• Synonyms: 2-(Methylsulphonyl)-5-pyrrolidin-1-ylaniline; 2-Methylsulfonyl-5-(pyrrolidin-1-yl)aniline

Database IDs

• MDL Number: MFCD09027722
• PubChem SID: 160985434
• PubChem CID: 26597416

CALCULATED PROPERTIES

• Acid pKa: 17.808453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49767616
• LogD (pH = 7.4): 0.49845973
• Log P: 0.49846974
• Molar Refractivity: 66.7316 cm^3
• Polarizability: 25.235271 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false