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

C26H25FN2O3S2 — CID 123573904

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 Name: 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol
• PubChem CID: 123573904
• Molecular Formula: C26H25FN2O3S2
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.13
• IUPAC Name: 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol
• SMILES: CSc1ccc(C(C2CCC2)C(O)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
• InChI: 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
• InChIKey: JNKZOJUCSNXGAW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).