1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine

C27H27FN2O5S2 — CID 67228551

IUPAC1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine
SMILESCOCCS(=O)(=O)c1ccc(C(=CC(C)C)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27FN2O5S2/c1-19(2)15-25(20-9-11-23(12-10-20)36(31,32)14-13-35-3)26-17-21-16-22(28)18-29-27(21)30(26)37(33,34)24-7-5-4-6-8-24/h4-12,15-19H,13-14H2,1-3H3
InChIKeyJPQKAHCIWKPBOI-UHFFFAOYSA-N
MW542.65 g/mol
LogP4.92
Rot. Bonds9

About 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine (PubChem CID 67228551) has the molecular formula C27H27FN2O5S2 and a molecular weight of 542.65 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine
PubChem CID67228551
Molecular FormulaC27H27FN2O5S2
Molecular Weight542.65 g/mol
Exact Mass542.13
IUPAC Name1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine
SMILESCOCCS(=O)(=O)c1ccc(C(=CC(C)C)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27FN2O5S2/c1-19(2)15-25(20-9-11-23(12-10-20)36(31,32)14-13-35-3)26-17-21-16-22(28)18-29-27(21)30(26)37(33,34)24-7-5-4-6-8-24/h4-12,15-19H,13-14H2,1-3H3
InChIKeyJPQKAHCIWKPBOI-UHFFFAOYSA-N
XLogP4.92
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine (CID 67228551) is 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine is COCCS(=O)(=O)c1ccc(C(=CC(C)C)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine?
The InChIKey is JPQKAHCIWKPBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5S2/c1-19(2)15-25(20-9-11-23(12-10-20)36(31,32)14-13-35-3)26-17-21-16-22(28)18-29-27(21)30(26)37(33,34)24-7-5-4-6-8-24/h4-12,15-19H,13-14H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-fluoro-2-[1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine has a molecular weight of 542.65 g/mol, XLogP of 4.92, 9 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-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67228551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).