2-(pyrrolidine-1-sulfonyl)aniline

• ChemBase ID: 66946
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: N1(CCCC1)S(=O)(=O)c1c(cccc1)N
• Canonical SMILES: Nc1ccccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H14N2O2S/c11-9-5-1-2-6-10(9)15(13,14)12-7-3-4-8-12/h1-2,5-6H,3-4,7-8,11H2
• InChIKey: AMFUKILZHOHKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-(pyrrolidine-1-sulfonyl)aniline
• Synonyms: 1-[(2-Aminophenyl)sulfonyl]pyrrolidine; 2-(pyrrolidin-1-ylsulfonyl)aniline

Database IDs

• CAS Number: 163460-75-1
• MDL Number: MFCD09733905
• PubChem SID: 162032682
• PubChem CID: 16787146

CALCULATED PROPERTIES

• Acid pKa: 17.66029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60346246
• LogD (pH = 7.4): 0.60349977
• Log P: 0.60350025
• Molar Refractivity: 60.2507 cm^3
• Polarizability: 23.396336 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.984

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%