4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde

C20H12ClFN2O3S — CID 90054285

IUPAC4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde
SMILESO=Cc1ccc(-c2cc3c(Cl)ccnc3n2S(=O)(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C20H12ClFN2O3S/c21-17-8-9-23-20-16(17)11-19(15-7-6-13(12-25)10-18(15)22)24(20)28(26,27)14-4-2-1-3-5-14/h1-12H
InChIKeyDAGQMYIFTNCNBN-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.55
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde

4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde (PubChem CID 90054285) has the molecular formula C20H12ClFN2O3S and a molecular weight of 414.85 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde
PubChem CID90054285
Molecular FormulaC20H12ClFN2O3S
Molecular Weight414.85 g/mol
Exact Mass414.02
IUPAC Name4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde
SMILESO=Cc1ccc(-c2cc3c(Cl)ccnc3n2S(=O)(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C20H12ClFN2O3S/c21-17-8-9-23-20-16(17)11-19(15-7-6-13(12-25)10-18(15)22)24(20)28(26,27)14-4-2-1-3-5-14/h1-12H
InChIKeyDAGQMYIFTNCNBN-UHFFFAOYSA-N
XLogP4.55
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.55
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-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde?
The IUPAC name of 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde (CID 90054285) is 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde?
The canonical SMILES for 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde is O=Cc1ccc(-c2cc3c(Cl)ccnc3n2S(=O)(=O)c2ccccc2)c(F)c1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde?
The InChIKey is DAGQMYIFTNCNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O3S/c21-17-8-9-23-20-16(17)11-19(15-7-6-13(12-25)10-18(15)22)24(20)28(26,27)14-4-2-1-3-5-14/h1-12H.
What are the key properties of 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde?
4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde has a molecular weight of 414.85 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-3-fluorobenzaldehyde is sourced from PubChem (CID 90054285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).