4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile

C16H20ClN3O2S — CID 97214448

IUPAC4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
SMILESC[C@H]1CN2CCCC[C@@H]2CN1S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H20ClN3O2S/c1-12-10-19-7-3-2-4-14(19)11-20(12)23(21,22)15-6-5-13(9-18)16(17)8-15/h5-6,8,12,14H,2-4,7,10-11H2,1H3/t12-,14+/m0/s1
InChIKeyUJHKABPEYCKWES-GXTWGEPZSA-N
MW353.88 g/mol
LogP2.46
Rot. Bonds2

About 4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile

4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile (PubChem CID 97214448) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is 4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
PubChem CID97214448
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
SMILESC[C@H]1CN2CCCC[C@@H]2CN1S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H20ClN3O2S/c1-12-10-19-7-3-2-4-14(19)11-20(12)23(21,22)15-6-5-13(9-18)16(17)8-15/h5-6,8,12,14H,2-4,7,10-11H2,1H3/t12-,14+/m0/s1
InChIKeyUJHKABPEYCKWES-GXTWGEPZSA-N
XLogP2.46
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile with MolForge

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Related Compounds

4-[[(3S,9aS)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 98847339
3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
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2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
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5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
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2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
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(3S,8aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95768177
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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile?
The IUPAC name of 4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile (CID 97214448) is 4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile is C[C@H]1CN2CCCC[C@@H]2CN1S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile?
The InChIKey is UJHKABPEYCKWES-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-12-10-19-7-3-2-4-14(19)11-20(12)23(21,22)15-6-5-13(9-18)16(17)8-15/h5-6,8,12,14H,2-4,7,10-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of 4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile?
4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile has a molecular weight of 353.88 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile is sourced from PubChem (CID 97214448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).