1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H19ClN2O2S — CID 102680781

IUPAC1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=S(=O)(/C=C/c1ccc(Cl)cc1)N1CCCC2CNCC21
InChIInChI=1S/C15H19ClN2O2S/c16-14-5-3-12(4-6-14)7-9-21(19,20)18-8-1-2-13-10-17-11-15(13)18/h3-7,9,13,15,17H,1-2,8,10-11H2/b9-7+
InChIKeyGTSYIXXAIANYFA-VQHVLOKHSA-N
MW326.85 g/mol
LogP2.32
Rot. Bonds3

About 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102680781) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102680781
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=S(=O)(/C=C/c1ccc(Cl)cc1)N1CCCC2CNCC21
InChIInChI=1S/C15H19ClN2O2S/c16-14-5-3-12(4-6-14)7-9-21(19,20)18-8-1-2-13-10-17-11-15(13)18/h3-7,9,13,15,17H,1-2,8,10-11H2/b9-7+
InChIKeyGTSYIXXAIANYFA-VQHVLOKHSA-N
XLogP2.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597639
1-[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-2-yl]-N-methylmethanamine
CID 76990864
1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680755
(2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190238
1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylpiperazine
CID 32737598
1-[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-3-yl]-N-methylmethanamine
CID 61204756
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103100547
1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680791
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
4-[2-(4-chlorophenyl)ethenylsulfonyl]piperazine-2,6-dione
CID 77111427
1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680710
1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102680781) is 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is O=S(=O)(/C=C/c1ccc(Cl)cc1)N1CCCC2CNCC21.
What is the InChIKey of 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is GTSYIXXAIANYFA-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c16-14-5-3-12(4-6-14)7-9-21(19,20)18-8-1-2-13-10-17-11-15(13)18/h3-7,9,13,15,17H,1-2,8,10-11H2/b9-7+.
What are the key properties of 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 326.85 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102680781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).