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

C15H23N3O2S — CID 61107563

IUPAC4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline
SMILESNc1ccc(CS(=O)(=O)N2CCN3CCCCC3C2)cc1
InChIInChI=1S/C15H23N3O2S/c16-14-6-4-13(5-7-14)12-21(19,20)18-10-9-17-8-2-1-3-15(17)11-18/h4-7,15H,1-3,8-12,16H2
InChIKeyWWPAYVBOUXWVPH-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.27
Rot. Bonds3

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

4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline (PubChem CID 61107563) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline.

Molecular Properties

Compound Name4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline
PubChem CID61107563
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline
SMILESNc1ccc(CS(=O)(=O)N2CCN3CCCCC3C2)cc1
InChIInChI=1S/C15H23N3O2S/c16-14-6-4-13(5-7-14)12-21(19,20)18-10-9-17-8-2-1-3-15(17)11-18/h4-7,15H,1-3,8-12,16H2
InChIKeyWWPAYVBOUXWVPH-UHFFFAOYSA-N
XLogP1.27
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline
CID 79166016
7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095726
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline
CID 61104944
4-[(3R)-1-benzylsulfonylpiperidin-3-yl]morpholine
CID 25384275
1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide
CID 103194236
1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine
CID 63168569
2-(2-phenylethylsulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 86768437
1-[(4-fluorophenyl)methylsulfonyl]-4-piperidin-1-ylpiperidine
CID 110868518
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-sulfonyl chloride
CID 115649520
4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline
CID 114407534
[1-[(4-aminophenyl)methylsulfonyl]piperidin-4-yl]methanol
CID 43133135
1-[(3R)-1-benzylsulfonylpiperidin-3-yl]-4-(2-methoxyphenyl)piperazine
CID 42291255

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline?
The IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline (CID 61107563) is 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline.
What is the SMILES notation for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline?
The canonical SMILES for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline is Nc1ccc(CS(=O)(=O)N2CCN3CCCCC3C2)cc1.
What is the InChIKey of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline?
The InChIKey is WWPAYVBOUXWVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c16-14-6-4-13(5-7-14)12-21(19,20)18-10-9-17-8-2-1-3-15(17)11-18/h4-7,15H,1-3,8-12,16H2.
What are the key properties of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline?
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline has a molecular weight of 309.43 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline is sourced from PubChem (CID 61107563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).