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

C14H21N3O2S — CID 79941038

IUPAC4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline
SMILESCC1CN2CCCC2CN1S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O2S/c1-11-9-16-8-2-3-13(16)10-17(11)20(18,19)14-6-4-12(15)5-7-14/h4-7,11,13H,2-3,8-10,15H2,1H3
InChIKeyGVMXYDFTYPAFTA-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.13
Rot. Bonds2

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

4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline (PubChem CID 79941038) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline
PubChem CID79941038
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline
SMILESCC1CN2CCCC2CN1S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O2S/c1-11-9-16-8-2-3-13(16)10-17(11)20(18,19)14-6-4-12(15)5-7-14/h4-7,11,13H,2-3,8-10,15H2,1H3
InChIKeyGVMXYDFTYPAFTA-UHFFFAOYSA-N
XLogP1.13
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

5-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline
CID 79928713
5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
CID 115625427
(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
2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71931391
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-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78959724
[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]thiophen-2-yl]methanamine
CID 79942950
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
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
3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one
CID 79946198
2-(2-bromo-4-methylphenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78959685
[3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]thiophen-2-yl]methanamine
CID 79919969

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline?
The IUPAC name of 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline (CID 79941038) is 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline.
What is the SMILES notation for 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline?
The canonical SMILES for 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline is CC1CN2CCCC2CN1S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline?
The InChIKey is GVMXYDFTYPAFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11-9-16-8-2-3-13(16)10-17(11)20(18,19)14-6-4-12(15)5-7-14/h4-7,11,13H,2-3,8-10,15H2,1H3.
What are the key properties of 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline?
4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline has a molecular weight of 295.41 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline is sourced from PubChem (CID 79941038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).