1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde

C17H21FN2O4S — CID 134374426

IUPAC1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H21FN2O4S/c18-14-1-3-15(4-2-14)25(23,24)16-7-10-20(11-16)17(22)19-8-5-13(12-21)6-9-19/h1-4,12-13,16H,5-11H2
InChIKeyJPSRJLAEJNNQDS-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.70
Rot. Bonds3

About 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde

1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde (PubChem CID 134374426) has the molecular formula C17H21FN2O4S and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde
PubChem CID134374426
Molecular FormulaC17H21FN2O4S
Molecular Weight368.43 g/mol
Exact Mass368.12
IUPAC Name1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H21FN2O4S/c18-14-1-3-15(4-2-14)25(23,24)16-7-10-20(11-16)17(22)19-8-5-13(12-21)6-9-19/h1-4,12-13,16H,5-11H2
InChIKeyJPSRJLAEJNNQDS-UHFFFAOYSA-N
XLogP1.70
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-Difluorophenyl)sulfonylacetyl]piperidine-4-carboxamide
CID 45826165
Ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate
CID 134373578
1-[4-[3-(4-Fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134373674
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 134373677
1-[4-[3-(4-Fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134373678
1-[4-[3-(4-Fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134373709
1-[3-(4-Fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 134373720
1-[4-[3-(4-Fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
CID 134373744
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 134373745
[3-(4-Fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone
CID 134373762
[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 134373768
1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide
CID 134373774

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde (CID 134374426) is 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde is O=CC1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde?
The InChIKey is JPSRJLAEJNNQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4S/c18-14-1-3-15(4-2-14)25(23,24)16-7-10-20(11-16)17(22)19-8-5-13(12-21)6-9-19/h1-4,12-13,16H,5-11H2.
What are the key properties of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde?
1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde has a molecular weight of 368.43 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 134374426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).