5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde

C20H19FN2O5S — CID 166463351

IUPAC5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde
SMILESCOCCCOc1cncc(S(=O)(=O)n2cc(C=O)cc2-c2ccccc2F)c1
InChIInChI=1S/C20H19FN2O5S/c1-27-7-4-8-28-16-10-17(12-22-11-16)29(25,26)23-13-15(14-24)9-20(23)18-5-2-3-6-19(18)21/h2-3,5-6,9-14H,4,7-8H2,1H3
InChIKeyPFHJWURSNLTOBZ-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.15
Rot. Bonds9

About 5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde

5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde (PubChem CID 166463351) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde
PubChem CID166463351
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Name5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde
SMILESCOCCCOc1cncc(S(=O)(=O)n2cc(C=O)cc2-c2ccccc2F)c1
InChIInChI=1S/C20H19FN2O5S/c1-27-7-4-8-28-16-10-17(12-22-11-16)29(25,26)23-13-15(14-24)9-20(23)18-5-2-3-6-19(18)21/h2-3,5-6,9-14H,4,7-8H2,1H3
InChIKeyPFHJWURSNLTOBZ-UHFFFAOYSA-N
XLogP3.15
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde?
The IUPAC name of 5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde (CID 166463351) is 5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde is COCCCOc1cncc(S(=O)(=O)n2cc(C=O)cc2-c2ccccc2F)c1.
What is the InChIKey of 5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde?
The InChIKey is PFHJWURSNLTOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-27-7-4-8-28-16-10-17(12-22-11-16)29(25,26)23-13-15(14-24)9-20(23)18-5-2-3-6-19(18)21/h2-3,5-6,9-14H,4,7-8H2,1H3.
What are the key properties of 5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde?
5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde has a molecular weight of 418.45 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 166463351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).