N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide

C13H14F2N2O4S — CID 124608590

IUPACN-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide
SMILESCC(C)N1C(=O)C[C@H](NS(=O)(=O)c2ccc(F)cc2F)C1=O
InChIInChI=1S/C13H14F2N2O4S/c1-7(2)17-12(18)6-10(13(17)19)16-22(20,21)11-4-3-8(14)5-9(11)15/h3-5,7,10,16H,6H2,1-2H3/t10-/m0/s1
InChIKeyZCHJWXYXFWLMHR-JTQLQIEISA-N
MW332.33 g/mol
LogP0.78
Rot. Bonds4

About N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide

N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 124608590) has the molecular formula C13H14F2N2O4S and a molecular weight of 332.33 g/mol. Its IUPAC name is N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide
PubChem CID124608590
Molecular FormulaC13H14F2N2O4S
Molecular Weight332.33 g/mol
Exact Mass332.06
IUPAC NameN-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide
SMILESCC(C)N1C(=O)C[C@H](NS(=O)(=O)c2ccc(F)cc2F)C1=O
InChIInChI=1S/C13H14F2N2O4S/c1-7(2)17-12(18)6-10(13(17)19)16-22(20,21)11-4-3-8(14)5-9(11)15/h3-5,7,10,16H,6H2,1-2H3/t10-/m0/s1
InChIKeyZCHJWXYXFWLMHR-JTQLQIEISA-N
XLogP0.78
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-(2-oxothiolan-3-yl)benzenesulfonamide
CID 25048136
3-[2-(3-fluorophenyl)ethylamino]-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636840
3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 104776646
N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide
CID 114294704
2,4-difluoro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79684830
N-(1-acetylpiperidin-4-yl)-2,4-difluorobenzenesulfonamide
CID 18141486
3-(3-chloro-5-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 107364701
2,4-difluoro-N-(4-methylpyrrolidin-3-yl)benzenesulfonamide
CID 104826055
N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 98343615
2,4-difluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 43502106
3-(2,4-dichloroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636396
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide
CID 154820278

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide (CID 124608590) is N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide is CC(C)N1C(=O)C[C@H](NS(=O)(=O)c2ccc(F)cc2F)C1=O.
What is the InChIKey of N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is ZCHJWXYXFWLMHR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F2N2O4S/c1-7(2)17-12(18)6-10(13(17)19)16-22(20,21)11-4-3-8(14)5-9(11)15/h3-5,7,10,16H,6H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide?
N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 332.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 124608590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).