4-[3-(pyrrolidin-1-yl)propanesulfonyl]aniline

• ChemBase ID: 274629
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(c1ccc(N)cc1)CCCN1CCCC1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)CCCN1CCCC1
• InChI: InChI=1S/C13H20N2O2S/c14-12-4-6-13(7-5-12)18(16,17)11-3-10-15-8-1-2-9-15/h4-7H,1-3,8-11,14H2
• InChIKey: AIEBBVBTJPAIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyrrolidin-1-yl)propanesulfonyl]aniline
• IUPAC Traditional name: 4-[3-(pyrrolidin-1-yl)propanesulfonyl]aniline
• Synonyms: 4-{[3-(pyrrolidin-1-yl)propane]sulfonyl}aniline

Database IDs

• MDL Number: MFCD16187809
• PubChem SID: 164330539
• PubChem CID: 54593291

CALCULATED PROPERTIES

• Acid pKa: 19.89584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1853395
• LogD (pH = 7.4): 0.3636445
• Log P: 0.62121934
• Molar Refractivity: 75.1045 cm^3
• Polarizability: 29.292086 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.286

Product Information

• Purity: 95%