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

C23H20BrN3O3S — CID 69000477

IUPAC4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)cc2)cc2c(Br)ccnc21
InChIInChI=1S/C23H20BrN3O3S/c24-21-10-11-25-23-20(21)16-22(27(23)31(28,29)19-4-2-1-3-5-19)17-6-8-18(9-7-17)26-12-14-30-15-13-26/h1-11,16H,12-15H2
InChIKeyFDDSUNNGAQVDJL-UHFFFAOYSA-N
MW498.40 g/mol
LogP4.54
Rot. Bonds4

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

4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine (PubChem CID 69000477) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
PubChem CID69000477
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)cc2)cc2c(Br)ccnc21
InChIInChI=1S/C23H20BrN3O3S/c24-21-10-11-25-23-20(21)16-22(27(23)31(28,29)19-4-2-1-3-5-19)17-6-8-18(9-7-17)26-12-14-30-15-13-26/h1-11,16H,12-15H2
InChIKeyFDDSUNNGAQVDJL-UHFFFAOYSA-N
XLogP4.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
CID 118537751
4-[4-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)phenyl]morpholine
CID 144973144
2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine
CID 68995217
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile
CID 118537358
1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate
CID 158477944
2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol
CID 68998083
4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
CID 118561945
1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone
CID 59744435
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile
CID 118537435
4-[6-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]-3-pyridinyl]morpholine
CID 46186690
4-[4-(4-bromoquinolin-6-yl)phenyl]morpholine;ethane
CID 142527672
5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123443117

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine (CID 69000477) is 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine is O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)cc2)cc2c(Br)ccnc21.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine?
The InChIKey is FDDSUNNGAQVDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c24-21-10-11-25-23-20(21)16-22(27(23)31(28,29)19-4-2-1-3-5-19)17-6-8-18(9-7-17)26-12-14-30-15-13-26/h1-11,16H,12-15H2.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine?
4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine has a molecular weight of 498.40 g/mol, XLogP of 4.54, 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]phenyl]morpholine is sourced from PubChem (CID 69000477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).