(8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium

C13H18ClN2O2S+ — CID 11922111

IUPAC(8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+]2CCC[C@@H]2C1
InChIInChI=1S/C13H17ClN2O2S/c14-11-3-5-13(6-4-11)19(17,18)16-9-8-15-7-1-2-12(15)10-16/h3-6,12H,1-2,7-10H2/p+1/t12-/m1/s1
InChIKeyGGWQYFWIEMNXTJ-GFCCVEGCSA-O
MW301.82 g/mol
LogP0.39
Rot. Bonds2

About (8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium

(8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium (PubChem CID 11922111) has the molecular formula C13H18ClN2O2S+ and a molecular weight of 301.82 g/mol. Its IUPAC name is (8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium.

Molecular Properties

Compound Name(8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
PubChem CID11922111
Molecular FormulaC13H18ClN2O2S+
Molecular Weight301.82 g/mol
Exact Mass301.08
IUPAC Name(8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+]2CCC[C@@H]2C1
InChIInChI=1S/C13H17ClN2O2S/c14-11-3-5-13(6-4-11)19(17,18)16-9-8-15-7-1-2-12(15)10-16/h3-6,12H,1-2,7-10H2/p+1/t12-/m1/s1
InChIKeyGGWQYFWIEMNXTJ-GFCCVEGCSA-O
XLogP0.39
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
CID 11922540
(8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
CID 11922044
1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium
CID 4756116
1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4742647
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
1,3-bis[(4-chlorophenyl)sulfonyl]pyrrolidine
CID 90587928
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536582
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971833
3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine
CID 80674520

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
The IUPAC name of (8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium (CID 11922111) is (8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium.
What is the SMILES notation for (8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
The canonical SMILES for (8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium is O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+]2CCC[C@@H]2C1.
What is the InChIKey of (8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
The InChIKey is GGWQYFWIEMNXTJ-GFCCVEGCSA-O. The full InChI is InChI=1S/C13H17ClN2O2S/c14-11-3-5-13(6-4-11)19(17,18)16-9-8-15-7-1-2-12(15)10-16/h3-6,12H,1-2,7-10H2/p+1/t12-/m1/s1.
What are the key properties of (8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
(8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium has a molecular weight of 301.82 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium is sourced from PubChem (CID 11922111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).