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

C27H25FN2O5S2 — CID 67228859

IUPAC1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(C(=CC2CCOCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H25FN2O5S2/c1-36(31,32)23-9-7-20(8-10-23)25(15-19-11-13-35-14-12-19)26-17-21-16-22(28)18-29-27(21)30(26)37(33,34)24-5-3-2-4-6-24/h2-10,15-19H,11-14H2,1H3
InChIKeyWGQZPZSKJJXMTL-UHFFFAOYSA-N
MW540.64 g/mol
LogP4.67
Rot. Bonds6

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

1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine (PubChem CID 67228859) has the molecular formula C27H25FN2O5S2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine
PubChem CID67228859
Molecular FormulaC27H25FN2O5S2
Molecular Weight540.64 g/mol
Exact Mass540.12
IUPAC Name1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(C(=CC2CCOCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H25FN2O5S2/c1-36(31,32)23-9-7-20(8-10-23)25(15-19-11-13-35-14-12-19)26-17-21-16-22(28)18-29-27(21)30(26)37(33,34)24-5-3-2-4-6-24/h2-10,15-19H,11-14H2,1H3
InChIKeyWGQZPZSKJJXMTL-UHFFFAOYSA-N
XLogP4.67
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine (CID 67228859) is 1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1ccc(C(=CC2CCOCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is WGQZPZSKJJXMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5S2/c1-36(31,32)23-9-7-20(8-10-23)25(15-19-11-13-35-14-12-19)26-17-21-16-22(28)18-29-27(21)30(26)37(33,34)24-5-3-2-4-6-24/h2-10,15-19H,11-14H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 540.64 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-fluoro-2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67228859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).