3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide

C23H22F2N4O4S — CID 60530628

About 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide

3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide (PubChem CID 60530628) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide.

Molecular Properties

• Compound Name: 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
• PubChem CID: 60530628
• Molecular Formula: C23H22F2N4O4S
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.13
• IUPAC Name: 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
• SMILES: CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)c1
• InChI: InChI=1S/C23H22F2N4O4S/c1-29-11-3-6-21(29)28-34(31,32)17-5-2-4-16(13-17)27-22(30)9-10-23-26-14-20(33-23)18-8-7-15(24)12-19(18)25/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,27,30)/b28-21+
• InChIKey: PPZDQNTYTPUDKQ-SGWCAAJKSA-N
• XLogP: 4.00
• TPSA: 104.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide?

The IUPAC name of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide (CID 60530628) is 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide.

What is the SMILES notation for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide?

The canonical SMILES for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide is CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)c1.

What is the InChIKey of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide?

The InChIKey is PPZDQNTYTPUDKQ-SGWCAAJKSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c1-29-11-3-6-21(29)28-34(31,32)17-5-2-4-16(13-17)27-22(30)9-10-23-26-14-20(33-23)18-8-7-15(24)12-19(18)25/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,27,30)/b28-21+.

What are the key properties of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide?

3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide has a molecular weight of 488.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide is sourced from PubChem (CID 60530628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).