2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C13H17BrClN3O2S — CID 61073342

IUPAC2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESO=S(=O)(c1cc(Br)cnc1Cl)N1CCN2CCCCC2C1
InChIInChI=1S/C13H17BrClN3O2S/c14-10-7-12(13(15)16-8-10)21(19,20)18-6-5-17-4-2-1-3-11(17)9-18/h7-8,11H,1-6,9H2
InChIKeyOEMUGYLDVQJAMM-UHFFFAOYSA-N
MW394.72 g/mol
LogP2.36
Rot. Bonds2

About 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 61073342) has the molecular formula C13H17BrClN3O2S and a molecular weight of 394.72 g/mol. Its IUPAC name is 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID61073342
Molecular FormulaC13H17BrClN3O2S
Molecular Weight394.72 g/mol
Exact Mass392.99
IUPAC Name2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESO=S(=O)(c1cc(Br)cnc1Cl)N1CCN2CCCCC2C1
InChIInChI=1S/C13H17BrClN3O2S/c14-10-7-12(13(15)16-8-10)21(19,20)18-6-5-17-4-2-1-3-11(17)9-18/h7-8,11H,1-6,9H2
InChIKeyOEMUGYLDVQJAMM-UHFFFAOYSA-N
XLogP2.36
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49245874
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine
CID 63155054
3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369806
1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine
CID 61059092
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2-methylthiomorpholine
CID 115611975
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline
CID 61104944
2-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920402
5-bromo-2-chloro-3-(3-methoxy-4-methylpiperidin-1-yl)sulfonylpyridine
CID 102675668
1-(4-bromo-2-chlorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 62959424
5-bromo-2-chloro-3-(4-methoxypiperidin-1-yl)sulfonylpyridine
CID 55870113
(2S,6R)-4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,6-dimethylmorpholine
CID 103931384
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,4-thiazinane 1-oxide
CID 54975156

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 61073342) is 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is O=S(=O)(c1cc(Br)cnc1Cl)N1CCN2CCCCC2C1.
What is the InChIKey of 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is OEMUGYLDVQJAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3O2S/c14-10-7-12(13(15)16-8-10)21(19,20)18-6-5-17-4-2-1-3-11(17)9-18/h7-8,11H,1-6,9H2.
What are the key properties of 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 394.72 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 61073342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).