N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide

C22H20FN3O4S — CID 86287755

IUPACN-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2cn(C)c3c(=O)[nH]ccc23)c1
InChIInChI=1S/C22H20FN3O4S/c1-3-31(28,29)25-15-6-9-20(30-16-7-4-14(23)5-8-16)18(12-15)19-13-26(2)21-17(19)10-11-24-22(21)27/h4-13,25H,3H2,1-2H3,(H,24,27)
InChIKeyAITMUTNEKRWIEC-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.23
Rot. Bonds6

About N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide

N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide (PubChem CID 86287755) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide
PubChem CID86287755
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC NameN-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2cn(C)c3c(=O)[nH]ccc23)c1
InChIInChI=1S/C22H20FN3O4S/c1-3-31(28,29)25-15-6-9-20(30-16-7-4-14(23)5-8-16)18(12-15)19-13-26(2)21-17(19)10-11-24-22(21)27/h4-13,25H,3H2,1-2H3,(H,24,27)
InChIKeyAITMUTNEKRWIEC-UHFFFAOYSA-N
XLogP4.23
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide (CID 86287755) is N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2cn(C)c3c(=O)[nH]ccc23)c1.
What is the InChIKey of N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide?
The InChIKey is AITMUTNEKRWIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-3-31(28,29)25-15-6-9-20(30-16-7-4-14(23)5-8-16)18(12-15)19-13-26(2)21-17(19)10-11-24-22(21)27/h4-13,25H,3H2,1-2H3,(H,24,27).
What are the key properties of N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide?
N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide has a molecular weight of 441.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 86287755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).