5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde

C17H13NO4S — CID 82368750

IUPAC5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde
SMILESO=Cc1ccc(S(=O)(=O)c2ccc(Cc3ccncc3)cc2)o1
InChIInChI=1S/C17H13NO4S/c19-12-15-3-6-17(22-15)23(20,21)16-4-1-13(2-5-16)11-14-7-9-18-10-8-14/h1-10,12H,11H2
InChIKeyKDROBDNZMPUAFB-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.91
Rot. Bonds5

About 5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde

5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde (PubChem CID 82368750) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde
PubChem CID82368750
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde
SMILESO=Cc1ccc(S(=O)(=O)c2ccc(Cc3ccncc3)cc2)o1
InChIInChI=1S/C17H13NO4S/c19-12-15-3-6-17(22-15)23(20,21)16-4-1-13(2-5-16)11-14-7-9-18-10-8-14/h1-10,12H,11H2
InChIKeyKDROBDNZMPUAFB-UHFFFAOYSA-N
XLogP2.91
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-Fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]-(furan-2-yl)methanone
CID 118911854
5-(2-Pyridinylsulfanyl)-2-furaldehyde
CID 2794784
5-(Quinolin-8-ylthio)furan-2-carbaldehyde
CID 693263
3-[(2-Furylmethyl)sulfanyl]-3-(4-methoxyphenyl)-1-(4-pyridinyl)-1-propanone
CID 4243995
5-[Fluoro(pyridin-2-ylsulfonyl)methyl]furan-2-carbaldehyde
CID 135061276
3-(4-Fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one
CID 5244886
N-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]furan-2-carboxamide
CID 9125192
S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate
CID 21358921
2-Fluoro-5-[4-(4-methylsulfonylphenyl)furan-3-yl]pyridine
CID 22181962
2-[4-[(2,4-Difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carbaldehyde
CID 87804230
3-(3-Fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium
CID 177283400
2-[2-[4-[4-(Furan-2-yl)phenyl]sulfonylpiperidin-1-yl]ethyl]pyridine
CID 24730942

Frequently Asked Questions

What is the IUPAC name of 5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde?
The IUPAC name of 5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde (CID 82368750) is 5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde.
What is the SMILES notation for 5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde?
The canonical SMILES for 5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde is O=Cc1ccc(S(=O)(=O)c2ccc(Cc3ccncc3)cc2)o1.
What is the InChIKey of 5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde?
The InChIKey is KDROBDNZMPUAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c19-12-15-3-6-17(22-15)23(20,21)16-4-1-13(2-5-16)11-14-7-9-18-10-8-14/h1-10,12H,11H2.
What are the key properties of 5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde?
5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde has a molecular weight of 327.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde is sourced from PubChem (CID 82368750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).