1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol

C26H25FN2O3S2 — CID 123573904

IUPAC1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol
SMILESCSc1ccc(C(C2CCC2)C(O)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25FN2O3S2/c1-33-21-12-10-18(11-13-21)24(17-6-5-7-17)25(30)23-15-19-14-20(27)16-28-26(19)29(23)34(31,32)22-8-3-2-4-9-22/h2-4,8-17,24-25,30H,5-7H2,1H3
InChIKeyJNKZOJUCSNXGAW-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.75
Rot. Bonds7

About 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol

1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol (PubChem CID 123573904) has the molecular formula C26H25FN2O3S2 and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol
PubChem CID123573904
Molecular FormulaC26H25FN2O3S2
Molecular Weight496.63 g/mol
Exact Mass496.13
IUPAC Name1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol
SMILESCSc1ccc(C(C2CCC2)C(O)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25FN2O3S2/c1-33-21-12-10-18(11-13-21)24(17-6-5-7-17)25(30)23-15-19-14-20(27)16-28-26(19)29(23)34(31,32)22-8-3-2-4-9-22/h2-4,8-17,24-25,30H,5-7H2,1H3
InChIKeyJNKZOJUCSNXGAW-UHFFFAOYSA-N
XLogP5.75
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol (CID 123573904) is 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol is CSc1ccc(C(C2CCC2)C(O)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol?
The InChIKey is JNKZOJUCSNXGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S2/c1-33-21-12-10-18(11-13-21)24(17-6-5-7-17)25(30)23-15-19-14-20(27)16-28-26(19)29(23)34(31,32)22-8-3-2-4-9-22/h2-4,8-17,24-25,30H,5-7H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol?
1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol has a molecular weight of 496.63 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol is sourced from PubChem (CID 123573904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).