3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline

C20H14BrF2N3O3S — CID 146502463

IUPAC3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline
SMILESCc1ccc(S(=O)(=O)n2cc(Oc3c(F)ccc(N)c3F)c3cc(Br)cnc32)cc1
InChIInChI=1S/C20H14BrF2N3O3S/c1-11-2-4-13(5-3-11)30(27,28)26-10-17(14-8-12(21)9-25-20(14)26)29-19-15(22)6-7-16(24)18(19)23/h2-10H,24H2,1H3
InChIKeyLIXQGLKWFRZGCJ-UHFFFAOYSA-N
MW494.32 g/mol
LogP5.00
Rot. Bonds4

About 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline

3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline (PubChem CID 146502463) has the molecular formula C20H14BrF2N3O3S and a molecular weight of 494.32 g/mol. Its IUPAC name is 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline.

Molecular Properties

Compound Name3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline
PubChem CID146502463
Molecular FormulaC20H14BrF2N3O3S
Molecular Weight494.32 g/mol
Exact Mass492.99
IUPAC Name3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline
SMILESCc1ccc(S(=O)(=O)n2cc(Oc3c(F)ccc(N)c3F)c3cc(Br)cnc32)cc1
InChIInChI=1S/C20H14BrF2N3O3S/c1-11-2-4-13(5-3-11)30(27,28)26-10-17(14-8-12(21)9-25-20(14)26)29-19-15(22)6-7-16(24)18(19)23/h2-10H,24H2,1H3
InChIKeyLIXQGLKWFRZGCJ-UHFFFAOYSA-N
XLogP5.00
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.32
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline?
The IUPAC name of 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline (CID 146502463) is 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline.
What is the SMILES notation for 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline?
The canonical SMILES for 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline is Cc1ccc(S(=O)(=O)n2cc(Oc3c(F)ccc(N)c3F)c3cc(Br)cnc32)cc1.
What is the InChIKey of 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline?
The InChIKey is LIXQGLKWFRZGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N3O3S/c1-11-2-4-13(5-3-11)30(27,28)26-10-17(14-8-12(21)9-25-20(14)26)29-19-15(22)6-7-16(24)18(19)23/h2-10H,24H2,1H3.
What are the key properties of 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline?
3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline has a molecular weight of 494.32 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]oxy-2,4-difluoroaniline is sourced from PubChem (CID 146502463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).