1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine

C26H18ClFN2O3S — CID 90071402

IUPAC1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(F)cc(OCc3ccccc3)c2)c2cc(Cl)cnc21
InChIInChI=1S/C26H18ClFN2O3S/c27-20-13-24-25(16-30(26(24)29-15-20)34(31,32)23-9-5-2-6-10-23)19-11-21(28)14-22(12-19)33-17-18-7-3-1-4-8-18/h1-16H,17H2
InChIKeyWJOIKMDZPHJAQI-UHFFFAOYSA-N
MW492.96 g/mol
LogP6.31
Rot. Bonds6

About 1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 90071402) has the molecular formula C26H18ClFN2O3S and a molecular weight of 492.96 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine
PubChem CID90071402
Molecular FormulaC26H18ClFN2O3S
Molecular Weight492.96 g/mol
Exact Mass492.07
IUPAC Name1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(F)cc(OCc3ccccc3)c2)c2cc(Cl)cnc21
InChIInChI=1S/C26H18ClFN2O3S/c27-20-13-24-25(16-30(26(24)29-15-20)34(31,32)23-9-5-2-6-10-23)19-11-21(28)14-22(12-19)33-17-18-7-3-1-4-8-18/h1-16H,17H2
InChIKeyWJOIKMDZPHJAQI-UHFFFAOYSA-N
XLogP6.31
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)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-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine (CID 90071402) is 1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cc(F)cc(OCc3ccccc3)c2)c2cc(Cl)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is WJOIKMDZPHJAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN2O3S/c27-20-13-24-25(16-30(26(24)29-15-20)34(31,32)23-9-5-2-6-10-23)19-11-21(28)14-22(12-19)33-17-18-7-3-1-4-8-18/h1-16H,17H2.
What are the key properties of 1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 492.96 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-chloro-3-(3-fluoro-5-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90071402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).