5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde

C23H23FN2O5S — CID 134166386

IUPAC5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCCN3CCOCC3)c2)c1
InChIInChI=1S/C23H23FN2O5S/c24-22-7-2-1-6-21(22)23-14-18(17-27)16-26(23)32(28,29)20-5-3-4-19(15-20)31-13-10-25-8-11-30-12-9-25/h1-7,14-17H,8-13H2
InChIKeyNJDZNWQOUIMGGJ-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.05
Rot. Bonds8

About 5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde

5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde (PubChem CID 134166386) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde
PubChem CID134166386
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCCN3CCOCC3)c2)c1
InChIInChI=1S/C23H23FN2O5S/c24-22-7-2-1-6-21(22)23-14-18(17-27)16-26(23)32(28,29)20-5-3-4-19(15-20)31-13-10-25-8-11-30-12-9-25/h1-7,14-17H,8-13H2
InChIKeyNJDZNWQOUIMGGJ-UHFFFAOYSA-N
XLogP3.05
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde
CID 166463351
ethane;3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(2-morpholin-4-ylethyl)aniline
CID 145128048
4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine
CID 146380951
4-(2-morpholin-4-ylethoxy)benzaldehyde;hydrochloride
CID 23117912
1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
CID 171476002
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
formic acid;4-[2-[6-(3-methylsulfonylphenyl)naphthalen-2-yl]oxyethyl]morpholine
CID 172911293
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride
CID 171614426
4-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydroindole-1-carbaldehyde
CID 175896939

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde?
The IUPAC name of 5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde (CID 134166386) is 5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde.
What is the SMILES notation for 5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde?
The canonical SMILES for 5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde is O=Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCCN3CCOCC3)c2)c1.
What is the InChIKey of 5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde?
The InChIKey is NJDZNWQOUIMGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c24-22-7-2-1-6-21(22)23-14-18(17-27)16-26(23)32(28,29)20-5-3-4-19(15-20)31-13-10-25-8-11-30-12-9-25/h1-7,14-17H,8-13H2.
What are the key properties of 5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde?
5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde has a molecular weight of 458.51 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]sulfonylpyrrole-3-carbaldehyde is sourced from PubChem (CID 134166386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).