4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde

C16H20FN3O3S — CID 134374085

IUPAC4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C16H20FN3O3S/c17-13-1-3-14(4-2-13)24(23)15-5-6-20(11-15)16(22)19-9-7-18(12-21)8-10-19/h1-4,12,15H,5-11H2
InChIKeyUWWSDCNOGXQSNV-UHFFFAOYSA-N
MW353.42 g/mol
LogP0.90
Rot. Bonds3

About 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde

4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde (PubChem CID 134374085) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde
PubChem CID134374085
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C16H20FN3O3S/c17-13-1-3-14(4-2-13)24(23)15-5-6-20(11-15)16(22)19-9-7-18(12-21)8-10-19/h1-4,12,15H,5-11H2
InChIKeyUWWSDCNOGXQSNV-UHFFFAOYSA-N
XLogP0.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde (CID 134374085) is 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is UWWSDCNOGXQSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c17-13-1-3-14(4-2-13)24(23)15-5-6-20(11-15)16(22)19-9-7-18(12-21)8-10-19/h1-4,12,15H,5-11H2.
What are the key properties of 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde?
4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 353.42 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 134374085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).