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

C14H21N2O2S+ — CID 11922540

IUPAC(8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1
InChIInChI=1S/C14H20N2O2S/c1-12-4-6-14(7-5-12)19(17,18)16-10-9-15-8-2-3-13(15)11-16/h4-7,13H,2-3,8-11H2,1H3/p+1/t13-/m1/s1
InChIKeyKTVIWFIEOVGCHN-CYBMUJFWSA-O
MW281.40 g/mol
LogP0.05
Rot. Bonds2

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

(8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium (PubChem CID 11922540) has the molecular formula C14H21N2O2S+ and a molecular weight of 281.40 g/mol. Its IUPAC name is (8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium.

Molecular Properties

Compound Name(8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
PubChem CID11922540
Molecular FormulaC14H21N2O2S+
Molecular Weight281.40 g/mol
Exact Mass281.13
IUPAC Name(8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1
InChIInChI=1S/C14H20N2O2S/c1-12-4-6-14(7-5-12)19(17,18)16-10-9-15-8-2-3-13(15)11-16/h4-7,13H,2-3,8-11H2,1H3/p+1/t13-/m1/s1
InChIKeyKTVIWFIEOVGCHN-CYBMUJFWSA-O
XLogP0.05
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
CID 11922111
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4742647
3-fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 102167204
(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-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
The IUPAC name of (8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium (CID 11922540) is (8aR)-2-(4-methylphenyl)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-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
The canonical SMILES for (8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium is Cc1ccc(S(=O)(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1.
What is the InChIKey of (8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
The InChIKey is KTVIWFIEOVGCHN-CYBMUJFWSA-O. The full InChI is InChI=1S/C14H20N2O2S/c1-12-4-6-14(7-5-12)19(17,18)16-10-9-15-8-2-3-13(15)11-16/h4-7,13H,2-3,8-11H2,1H3/p+1/t13-/m1/s1.
What are the key properties of (8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
(8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium has a molecular weight of 281.40 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium is sourced from PubChem (CID 11922540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).