3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile

C15H19N3O2S — CID 112727897

IUPAC3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN3CCCCC3C2)c1
InChIInChI=1S/C15H19N3O2S/c16-11-13-4-3-6-15(10-13)21(19,20)18-9-8-17-7-2-1-5-14(17)12-18/h3-4,6,10,14H,1-2,5,7-9,12H2
InChIKeyISTTZNIQDYYQHV-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.42
Rot. Bonds2

About 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile

3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile (PubChem CID 112727897) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
PubChem CID112727897
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN3CCCCC3C2)c1
InChIInChI=1S/C15H19N3O2S/c16-11-13-4-3-6-15(10-13)21(19,20)18-9-8-17-7-2-1-5-14(17)12-18/h3-4,6,10,14H,1-2,5,7-9,12H2
InChIKeyISTTZNIQDYYQHV-UHFFFAOYSA-N
XLogP1.42
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 94818098
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 95768190
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371
3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
CID 63845406
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 129425478
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937525
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile?
The IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile (CID 112727897) is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile.
What is the SMILES notation for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile?
The canonical SMILES for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN3CCCCC3C2)c1.
What is the InChIKey of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile?
The InChIKey is ISTTZNIQDYYQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c16-11-13-4-3-6-15(10-13)21(19,20)18-9-8-17-7-2-1-5-14(17)12-18/h3-4,6,10,14H,1-2,5,7-9,12H2.
What are the key properties of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile?
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile has a molecular weight of 305.40 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile is sourced from PubChem (CID 112727897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).