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

• ChemBase ID: 228982
• Molecular Formular: C21H27N3O4S
• Molecular Mass: 417.52178
• Monoisotopic Mass: 417.17222736
• SMILES: S(=O)(=O)(c1cc(n2c(cc(c2C)C=O)C)c(N2CCCC2)cc1)N1CCOCC1
• Canonical SMILES: O=Cc1cc(n(c1C)c1cc(ccc1N1CCCC1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H27N3O4S/c1-16-13-18(15-25)17(2)24(16)21-14-19(5-6-20(21)22-7-3-4-8-22)29(26,27)23-9-11-28-12-10-23/h5-6,13-15H,3-4,7-12H2,1-2H3
• InChIKey: NQAYLNCLTVAQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06326993
• PubChem SID: 164284892
• PubChem CID: 2325893

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.637723
• LogD (pH = 7.4): 1.6398726
• Log P: 1.6399
• Molar Refractivity: 125.6892 cm^3
• Polarizability: 44.126793 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.924

Product Information

• Purity: 95%