4-ethoxy-3-(pyrrolidine-1-sulfonyl)aniline

• ChemBase ID: 241085
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: S(=O)(=O)(c1cc(N)ccc1OCC)N1CCCC1
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N1CCCC1)N
• InChI: InChI=1S/C12H18N2O3S/c1-2-17-11-6-5-10(13)9-12(11)18(15,16)14-7-3-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
• InChIKey: XYFUPSOGWOVIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-(pyrrolidine-1-sulfonyl)aniline
• IUPAC Traditional name: 4-ethoxy-3-(pyrrolidine-1-sulfonyl)aniline
• Synonyms: 4-ethoxy-3-(pyrrolidin-1-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD06363474
• PubChem SID: 164296995
• PubChem CID: 4961583

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8000554
• LogD (pH = 7.4): 0.8026043
• Log P: 0.8026369
• Molar Refractivity: 71.4625 cm^3
• Polarizability: 27.76966 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.346

Product Information

• Purity: 95%