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

C13H16Cl3N2O2S+ — CID 11922044

IUPAC(8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
SMILESO=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CC[NH+]2CCC[C@@H]2C1
InChIInChI=1S/C13H15Cl3N2O2S/c14-10-6-12(16)13(7-11(10)15)21(19,20)18-5-4-17-3-1-2-9(17)8-18/h6-7,9H,1-5,8H2/p+1/t9-/m1/s1
InChIKeyRAYHZJDAQXPXQL-SECBINFHSA-O
MW370.71 g/mol
LogP1.70
Rot. Bonds2

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

(8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium (PubChem CID 11922044) has the molecular formula C13H16Cl3N2O2S+ and a molecular weight of 370.71 g/mol. Its IUPAC name is (8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium.

Molecular Properties

Compound Name(8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
PubChem CID11922044
Molecular FormulaC13H16Cl3N2O2S+
Molecular Weight370.71 g/mol
Exact Mass369.00
IUPAC Name(8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
SMILESO=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CC[NH+]2CCC[C@@H]2C1
InChIInChI=1S/C13H15Cl3N2O2S/c14-10-6-12(16)13(7-11(10)15)21(19,20)18-5-4-17-3-1-2-9(17)8-18/h6-7,9H,1-5,8H2/p+1/t9-/m1/s1
InChIKeyRAYHZJDAQXPXQL-SECBINFHSA-O
XLogP1.70
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.71
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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
(2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine
CID 98212086
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
(3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818252
1-ethyl-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 6469732
2,4-dichloro-5-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62943175
3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 124705019
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536952
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4742647
1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
The IUPAC name of (8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium (CID 11922044) is (8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium.
What is the SMILES notation for (8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
The canonical SMILES for (8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium is O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CC[NH+]2CCC[C@@H]2C1.
What is the InChIKey of (8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
The InChIKey is RAYHZJDAQXPXQL-SECBINFHSA-O. The full InChI is InChI=1S/C13H15Cl3N2O2S/c14-10-6-12(16)13(7-11(10)15)21(19,20)18-5-4-17-3-1-2-9(17)8-18/h6-7,9H,1-5,8H2/p+1/t9-/m1/s1.
What are the key properties of (8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium?
(8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium has a molecular weight of 370.71 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-(2,4,5-trichlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium is sourced from PubChem (CID 11922044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).