2-[4-(pyrrolidine-1-sulfonyl)phenyl]ethan-1-amine

• ChemBase ID: 124278
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H18N2O2S/c13-8-7-11-3-5-12(6-4-11)17(15,16)14-9-1-2-10-14/h3-6H,1-2,7-10,13H2
• InChIKey: VJCNFLGKVLCIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrrolidine-1-sulfonyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(pyrrolidine-1-sulfonyl)phenyl]ethanamine
• Synonyms: 2-(4-(pyrrolidin-1-ylsulfonyl)phenyl)ethanamine

Database IDs

• PubChem SID: 162218631
• PubChem CID: 16643243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1582959
• LogD (pH = 7.4): -1.3898419
• Log P: 0.8468558
• Molar Refractivity: 68.7787 cm^3
• Polarizability: 27.369703 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true