1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile

C11H10FN3O4S — CID 82854286

IUPAC1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H10FN3O4S/c12-10-6-9(3-4-11(10)15(16)17)20(18,19)14-5-1-2-8(14)7-13/h3-4,6,8H,1-2,5H2
InChIKeyTTYLGXASUKHXDO-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.41
Rot. Bonds3

About 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile

1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile (PubChem CID 82854286) has the molecular formula C11H10FN3O4S and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile
PubChem CID82854286
Molecular FormulaC11H10FN3O4S
Molecular Weight299.28 g/mol
Exact Mass299.04
IUPAC Name1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H10FN3O4S/c12-10-6-9(3-4-11(10)15(16)17)20(18,19)14-5-1-2-8(14)7-13/h3-4,6,8H,1-2,5H2
InChIKeyTTYLGXASUKHXDO-UHFFFAOYSA-N
XLogP1.41
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.41
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-nitrophenyl)sulfonylpiperazine-2-carbonitrile
CID 79095219
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 82846610
1-(3-fluoro-4-nitrophenyl)sulfonylpiperidin-4-amine
CID 82855183
(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121
[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409282
(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidine-2-carbonitrile
CID 146541443
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 82846589
1-(3-fluoro-4-nitrophenyl)sulfonylimidazolidin-2-one
CID 82844512
1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
CID 82844867
1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrolidine-2-carbonitrile
CID 146541445

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile?
The IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile (CID 82854286) is 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile is N#CC1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile?
The InChIKey is TTYLGXASUKHXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4S/c12-10-6-9(3-4-11(10)15(16)17)20(18,19)14-5-1-2-8(14)7-13/h3-4,6,8H,1-2,5H2.
What are the key properties of 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile?
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile has a molecular weight of 299.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 82854286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).