1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine

C29H29FN2O6S2 — CID 67229401

IUPAC1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine
SMILESCOCCS(=O)(=O)c1ccc(C(=CC2CCOCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H29FN2O6S2/c1-37-15-16-39(33,34)25-9-7-22(8-10-25)27(17-21-11-13-38-14-12-21)28-19-23-18-24(30)20-31-29(23)32(28)40(35,36)26-5-3-2-4-6-26/h2-10,17-21H,11-16H2,1H3
InChIKeyIMLJIZHMJNGDPG-UHFFFAOYSA-N
MW584.69 g/mol
LogP4.69
Rot. Bonds9

About 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine (PubChem CID 67229401) has the molecular formula C29H29FN2O6S2 and a molecular weight of 584.69 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine
PubChem CID67229401
Molecular FormulaC29H29FN2O6S2
Molecular Weight584.69 g/mol
Exact Mass584.15
IUPAC Name1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine
SMILESCOCCS(=O)(=O)c1ccc(C(=CC2CCOCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H29FN2O6S2/c1-37-15-16-39(33,34)25-9-7-22(8-10-25)27(17-21-11-13-38-14-12-21)28-19-23-18-24(30)20-31-29(23)32(28)40(35,36)26-5-3-2-4-6-26/h2-10,17-21H,11-16H2,1H3
InChIKeyIMLJIZHMJNGDPG-UHFFFAOYSA-N
XLogP4.69
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine (CID 67229401) is 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine is COCCS(=O)(=O)c1ccc(C(=CC2CCOCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is IMLJIZHMJNGDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O6S2/c1-37-15-16-39(33,34)25-9-7-22(8-10-25)27(17-21-11-13-38-14-12-21)28-19-23-18-24(30)20-31-29(23)32(28)40(35,36)26-5-3-2-4-6-26/h2-10,17-21H,11-16H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 584.69 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67229401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).