3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile

C15H19N3O2S — CID 129425371

IUPAC3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C15H19N3O2S/c1-12-4-5-13(10-16)9-15(12)21(19,20)18-8-7-17-6-2-3-14(17)11-18/h4-5,9,14H,2-3,6-8,11H2,1H3/t14-/m0/s1
InChIKeyNZALXFSUCJEWQU-AWEZNQCLSA-N
MW305.40 g/mol
LogP1.34
Rot. Bonds2

About 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile

3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile (PubChem CID 129425371) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
PubChem CID129425371
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C15H19N3O2S/c1-12-4-5-13(10-16)9-15(12)21(19,20)18-8-7-17-6-2-3-14(17)11-18/h4-5,9,14H,2-3,6-8,11H2,1H3/t14-/m0/s1
InChIKeyNZALXFSUCJEWQU-AWEZNQCLSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 124678146
3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine
CID 86959903
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile
CID 75400371
3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
CID 107404581
4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile
CID 58211241

Frequently Asked Questions

What is the IUPAC name of 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile?
The IUPAC name of 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile (CID 129425371) is 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile?
The canonical SMILES for 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1CCN2CCC[C@H]2C1.
What is the InChIKey of 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile?
The InChIKey is NZALXFSUCJEWQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-12-4-5-13(10-16)9-15(12)21(19,20)18-8-7-17-6-2-3-14(17)11-18/h4-5,9,14H,2-3,6-8,11H2,1H3/t14-/m0/s1.
What are the key properties of 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile?
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile has a molecular weight of 305.40 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile is sourced from PubChem (CID 129425371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).