4-[3-(2,5-dimethyl-1H-pyrrol-1-yl)benzenesulfonyl]morpholine

• ChemBase ID: 231742
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(n2c(ccc2C)C)ccc1
• Canonical SMILES: Cc1ccc(n1c1cccc(c1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H20N2O3S/c1-13-6-7-14(2)18(13)15-4-3-5-16(12-15)22(19,20)17-8-10-21-11-9-17/h3-7,12H,8-11H2,1-2H3
• InChIKey: USKTZIHIIFMPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,5-dimethyl-1H-pyrrol-1-yl)benzenesulfonyl]morpholine
• IUPAC Traditional name: 4-[3-(2,5-dimethylpyrrol-1-yl)benzenesulfonyl]morpholine
• Synonyms: 4-[3-(2,5-Dimethyl-pyrrol-1-yl)-benzenesulfonyl]-morpholine

Database IDs

• MDL Number: MFCD02704647
• PubChem SID: 164287652
• PubChem CID: 2318091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3744
• LogD (pH = 7.4): 1.3744
• Log P: 1.3744
• Molar Refractivity: 97.1356 cm^3
• Polarizability: 34.438637 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.334

Product Information

• Purity: 95%