3-(pyrrolidine-1-sulfonyl)aniline

• ChemBase ID: 77184
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: N1(CCCC1)S(=O)(=O)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H14N2O2S/c11-9-4-3-5-10(8-9)15(13,14)12-6-1-2-7-12/h3-5,8H,1-2,6-7,11H2
• InChIKey: PNMVTNBCFFLBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-sulfonyl)aniline
• IUPAC Traditional name: 3-(pyrrolidine-1-sulfonyl)aniline
• Synonyms: 3-(Pyrrolidin-1-ylsulphonyl)aniline; 3-(1-pyrrolidinylsulfonyl)aniline; 3-(Pyrrolidine-1-sulfonyl)-phenylamine

Database IDs

• CAS Number: 91619-38-4
• MDL Number: MFCD02615287
• PubChem SID: 162042058
• PubChem CID: 2794790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6031788
• LogD (pH = 7.4): 0.6034962
• Log P: 0.60350025
• Molar Refractivity: 60.2507 cm^3
• Polarizability: 23.394674 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.244

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%; 98%