4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide

C26H26FN3O5S2 — CID 67262122

IUPAC4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(O)(CC2CCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26FN3O5S2/c1-28-36(32,33)22-12-10-20(11-13-22)26(31,16-18-6-5-7-18)24-15-19-14-21(27)17-29-25(19)30(24)37(34,35)23-8-3-2-4-9-23/h2-4,8-15,17-18,28,31H,5-7,16H2,1H3
InChIKeyZROGXIRFWYBSLY-UHFFFAOYSA-N
MW543.64 g/mol
LogP3.75
Rot. Bonds8

About 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide

4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide (PubChem CID 67262122) has the molecular formula C26H26FN3O5S2 and a molecular weight of 543.64 g/mol. Its IUPAC name is 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide
PubChem CID67262122
Molecular FormulaC26H26FN3O5S2
Molecular Weight543.64 g/mol
Exact Mass543.13
IUPAC Name4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(O)(CC2CCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26FN3O5S2/c1-28-36(32,33)22-12-10-20(11-13-22)26(31,16-18-6-5-7-18)24-15-19-14-21(27)17-29-25(19)30(24)37(34,35)23-8-3-2-4-9-23/h2-4,8-15,17-18,28,31H,5-7,16H2,1H3
InChIKeyZROGXIRFWYBSLY-UHFFFAOYSA-N
XLogP3.75
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridine
CID 121228726
1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol
CID 123573904
1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol
CID 67229225
1-(benzenesulfonyl)-2-ethyl-5-(3-fluorophenyl)pyrrolo[2,3-b]pyridine
CID 68951720
tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane
CID 159118409
1-(benzenesulfonyl)-2-chloro-5-methylpyrrolo[2,3-b]pyridine
CID 121228705
[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 87316440
1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol
CID 67228595
[1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite
CID 89074268
4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 54932320
N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 141482248
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine
CID 67228612

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide (CID 67262122) is 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(C(O)(CC2CCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide?
The InChIKey is ZROGXIRFWYBSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5S2/c1-28-36(32,33)22-12-10-20(11-13-22)26(31,16-18-6-5-7-18)24-15-19-14-21(27)17-29-25(19)30(24)37(34,35)23-8-3-2-4-9-23/h2-4,8-15,17-18,28,31H,5-7,16H2,1H3.
What are the key properties of 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide?
4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide has a molecular weight of 543.64 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 67262122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).