4-methanesulfonyl-3-(pyrrolidin-1-yl)aniline

• ChemBase ID: 22507
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: Nc1cc(c(cc1)S(=O)(=O)C)N1CCCC1
• Canonical SMILES: Nc1ccc(c(c1)N1CCCC1)S(=O)(=O)C
• InChI: InChI=1S/C11H16N2O2S/c1-16(14,15)11-5-4-9(12)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3
• InChIKey: AMMYEUZBQIIWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 4-methanesulfonyl-3-(pyrrolidin-1-yl)aniline
• Synonyms: 4-Methylsulfonyl-3-(pyrrolidin-1-yl)aniline

Database IDs

• MDL Number: MFCD09743724
• PubChem SID: 160985814
• PubChem CID: 26598182

CALCULATED PROPERTIES

• Acid pKa: 19.749146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49811834
• LogD (pH = 7.4): 0.4984653
• Log P: 0.49846974
• Molar Refractivity: 66.7316 cm^3
• Polarizability: 25.23532 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false