2,5-dimethyl-1-[3-(morpholine-4-sulfonyl)phenyl]-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 228932
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(n2c(cc(c2C)C=O)C)ccc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc(c1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H20N2O4S/c1-13-10-15(12-20)14(2)19(13)16-4-3-5-17(11-16)24(21,22)18-6-8-23-9-7-18/h3-5,10-12H,6-9H2,1-2H3
• InChIKey: VHMOKYXRNWLZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-[3-(morpholine-4-sulfonyl)phenyl]-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-[3-(morpholine-4-sulfonyl)phenyl]pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-[3-(morpholine-4-sulfonyl)-phenyl]-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD02704658
• PubChem SID: 164284842
• PubChem CID: 2318101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0499
• LogD (pH = 7.4): 1.0499
• Log P: 1.0499
• Molar Refractivity: 103.7196 cm^3
• Polarizability: 36.35266 Å^3
• Polar Surface Area: 68.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%