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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Related Compounds

2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole
CID 175482042
5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde
CID 134166386
1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde
CID 166463331
2-bromo-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
CID 161441428
1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde
CID 164883787
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrole-3-carbaldehyde
CID 174568427
N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide
CID 166463332
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]methanesulfonamide
CID 175590529
1-(benzenesulfonyl)-2-(2-fluorophenyl)-4-methylpyrrole
CID 175170999
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride
CID 171614405
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N,N-dimethylmethanamine;hydrochloride
CID 175666290

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).