3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane

C25H26ClN3O3S2 — CID 144646943

IUPAC3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
SMILESCC.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)N4CCC4)cc3)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C23H20ClN3O3S2.C2H6/c1-16-3-9-19(10-4-16)32(29,30)27-15-20(22-21(24)11-12-25-23(22)27)17-5-7-18(8-6-17)31(28)26-13-2-14-26;1-2/h3-12,15H,2,13-14H2,1H3;1-2H3
InChIKeyFHXASVJCFSEZDR-UHFFFAOYSA-N
MW516.09 g/mol
LogP5.66
Rot. Bonds5

About 3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane

3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane (PubChem CID 144646943) has the molecular formula C25H26ClN3O3S2 and a molecular weight of 516.09 g/mol. Its IUPAC name is 3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane.

Molecular Properties

Compound Name3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
PubChem CID144646943
Molecular FormulaC25H26ClN3O3S2
Molecular Weight516.09 g/mol
Exact Mass515.11
IUPAC Name3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
SMILESCC.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)N4CCC4)cc3)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C23H20ClN3O3S2.C2H6/c1-16-3-9-19(10-4-16)32(29,30)27-15-20(22-21(24)11-12-25-23(22)27)17-5-7-18(8-6-17)31(28)26-13-2-14-26;1-2/h3-12,15H,2,13-14H2,1H3;1-2H3
InChIKeyFHXASVJCFSEZDR-UHFFFAOYSA-N
XLogP5.66
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane?
The IUPAC name of 3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane (CID 144646943) is 3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane.
What is the SMILES notation for 3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane?
The canonical SMILES for 3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane is CC.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)N4CCC4)cc3)c3c(Cl)ccnc32)cc1.
What is the InChIKey of 3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane?
The InChIKey is FHXASVJCFSEZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2.C2H6/c1-16-3-9-19(10-4-16)32(29,30)27-15-20(22-21(24)11-12-25-23(22)27)17-5-7-18(8-6-17)31(28)26-13-2-14-26;1-2/h3-12,15H,2,13-14H2,1H3;1-2H3.
What are the key properties of 3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane?
3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane has a molecular weight of 516.09 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane is sourced from PubChem (CID 144646943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).