4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine

C23H19BrFN3O3S — CID 118537446

IUPAC4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)c(F)c2)cc2c(Br)ccnc21
InChIInChI=1S/C23H19BrFN3O3S/c24-19-8-9-26-23-18(19)15-22(28(23)32(29,30)17-4-2-1-3-5-17)16-6-7-21(20(25)14-16)27-10-12-31-13-11-27/h1-9,14-15H,10-13H2
InChIKeyJYICWTDFQJGPOC-UHFFFAOYSA-N
MW516.39 g/mol
LogP4.68
Rot. Bonds4

About 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine

4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine (PubChem CID 118537446) has the molecular formula C23H19BrFN3O3S and a molecular weight of 516.39 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine
PubChem CID118537446
Molecular FormulaC23H19BrFN3O3S
Molecular Weight516.39 g/mol
Exact Mass515.03
IUPAC Name4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)c(F)c2)cc2c(Br)ccnc21
InChIInChI=1S/C23H19BrFN3O3S/c24-19-8-9-26-23-18(19)15-22(28(23)32(29,30)17-4-2-1-3-5-17)16-6-7-21(20(25)14-16)27-10-12-31-13-11-27/h1-9,14-15H,10-13H2
InChIKeyJYICWTDFQJGPOC-UHFFFAOYSA-N
XLogP4.68
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine (CID 118537446) is 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine is O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)c(F)c2)cc2c(Br)ccnc21.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine?
The InChIKey is JYICWTDFQJGPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN3O3S/c24-19-8-9-26-23-18(19)15-22(28(23)32(29,30)17-4-2-1-3-5-17)16-6-7-21(20(25)14-16)27-10-12-31-13-11-27/h1-9,14-15H,10-13H2.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine?
4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine has a molecular weight of 516.39 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine is sourced from PubChem (CID 118537446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).