4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde

C21H14ClFN2O3S — CID 90054270

IUPAC4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C=O)c(F)c3)cc3c(Cl)ccnc32)cc1
InChIInChI=1S/C21H14ClFN2O3S/c1-13-2-6-16(7-3-13)29(27,28)25-20(11-17-18(22)8-9-24-21(17)25)14-4-5-15(12-26)19(23)10-14/h2-12H,1H3
InChIKeyQCHPNAJSTZIJKW-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.85
Rot. Bonds4

About 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde

4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde (PubChem CID 90054270) has the molecular formula C21H14ClFN2O3S and a molecular weight of 428.87 g/mol. Its IUPAC name is 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde
PubChem CID90054270
Molecular FormulaC21H14ClFN2O3S
Molecular Weight428.87 g/mol
Exact Mass428.04
IUPAC Name4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C=O)c(F)c3)cc3c(Cl)ccnc32)cc1
InChIInChI=1S/C21H14ClFN2O3S/c1-13-2-6-16(7-3-13)29(27,28)25-20(11-17-18(22)8-9-24-21(17)25)14-4-5-15(12-26)19(23)10-14/h2-12H,1H3
InChIKeyQCHPNAJSTZIJKW-UHFFFAOYSA-N
XLogP4.85
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
The IUPAC name of 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde (CID 90054270) is 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde.
What is the SMILES notation for 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
The canonical SMILES for 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde is Cc1ccc(S(=O)(=O)n2c(-c3ccc(C=O)c(F)c3)cc3c(Cl)ccnc32)cc1.
What is the InChIKey of 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
The InChIKey is QCHPNAJSTZIJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O3S/c1-13-2-6-16(7-3-13)29(27,28)25-20(11-17-18(22)8-9-24-21(17)25)14-4-5-15(12-26)19(23)10-14/h2-12H,1H3.
What are the key properties of 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde has a molecular weight of 428.87 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde is sourced from PubChem (CID 90054270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).