1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one

C11H11FN2O5S — CID 115421917

IUPAC1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one
SMILESCc1cc(S(=O)(=O)N2CCCC2=O)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H11FN2O5S/c1-7-5-8(6-9(11(7)12)14(16)17)20(18,19)13-4-2-3-10(13)15/h5-6H,2-4H2,1H3
InChIKeyYQSCMIIGENACRD-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.35
Rot. Bonds3

About 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one

1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one (PubChem CID 115421917) has the molecular formula C11H11FN2O5S and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one
PubChem CID115421917
Molecular FormulaC11H11FN2O5S
Molecular Weight302.28 g/mol
Exact Mass302.04
IUPAC Name1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one
SMILESCc1cc(S(=O)(=O)N2CCCC2=O)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H11FN2O5S/c1-7-5-8(6-9(11(7)12)14(16)17)20(18,19)13-4-2-3-10(13)15/h5-6H,2-4H2,1H3
InChIKeyYQSCMIIGENACRD-UHFFFAOYSA-N
XLogP1.35
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 115969886
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
1-(4-nitrophenyl)sulfonylpiperidin-2-one
CID 53406269
N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 113306304
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-one
CID 19811007
4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide
CID 115421813
4-fluoro-3-methyl-5-nitro-N-pyrazin-2-ylbenzenesulfonamide
CID 115421878
4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
CID 115421983
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one (CID 115421917) is 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one is Cc1cc(S(=O)(=O)N2CCCC2=O)cc([N+](=O)[O-])c1F.
What is the InChIKey of 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one?
The InChIKey is YQSCMIIGENACRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O5S/c1-7-5-8(6-9(11(7)12)14(16)17)20(18,19)13-4-2-3-10(13)15/h5-6H,2-4H2,1H3.
What are the key properties of 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one?
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one has a molecular weight of 302.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 115421917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).