4-(pyrrolidine-1-sulfonyl)aniline

• ChemBase ID: 14552
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H14N2O2S/c11-9-3-5-10(6-4-9)15(13,14)12-7-1-2-8-12/h3-6H,1-2,7-8,11H2
• InChIKey: JTIWXDLCUZTDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-sulfonyl)aniline
• IUPAC Traditional name: 4-(pyrrolidine-1-sulfonyl)aniline
• Synonyms: 4-(tetrahydro-1H-pyrrol-1-ylsulphonyl)aniline; 4-(Pyrrolidine-1-sulfonyl)-phenylamine; 4-(pyrrolidin-1-ylsulfonyl)aniline

Database IDs

• CAS Number: 88327-91-7
• MDL Number: MFCD00277212
• PubChem SID: 160977859
• PubChem CID: 535805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60319525
• LogD (pH = 7.4): 0.6034964
• Log P: 0.60350025
• Molar Refractivity: 60.2507 cm^3
• Polarizability: 23.393856 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Partition Coefficient: 0.512
• Hydrophobicity(logP): 1.244

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%