4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde

C20H14ClF2NO3S — CID 23114546

IUPAC4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde
SMILESCc1cnc(C=O)cc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF2NO3S/c1-12-10-24-15(11-25)9-17(12)20(18-8-14(22)4-7-19(18)23)28(26,27)16-5-2-13(21)3-6-16/h2-11,20H,1H3
InChIKeyCBJUKEPRIUWUPW-UHFFFAOYSA-N
MW421.85 g/mol
LogP4.70
Rot. Bonds5

About 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde

4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde (PubChem CID 23114546) has the molecular formula C20H14ClF2NO3S and a molecular weight of 421.85 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde
PubChem CID23114546
Molecular FormulaC20H14ClF2NO3S
Molecular Weight421.85 g/mol
Exact Mass421.04
IUPAC Name4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde
SMILESCc1cnc(C=O)cc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF2NO3S/c1-12-10-24-15(11-25)9-17(12)20(18-8-14(22)4-7-19(18)23)28(26,27)16-5-2-13(21)3-6-16/h2-11,20H,1H3
InChIKeyCBJUKEPRIUWUPW-UHFFFAOYSA-N
XLogP4.70
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde?
The IUPAC name of 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde (CID 23114546) is 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde is Cc1cnc(C=O)cc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde?
The InChIKey is CBJUKEPRIUWUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2NO3S/c1-12-10-24-15(11-25)9-17(12)20(18-8-14(22)4-7-19(18)23)28(26,27)16-5-2-13(21)3-6-16/h2-11,20H,1H3.
What are the key properties of 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde?
4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde has a molecular weight of 421.85 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 23114546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).