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

C14H20BrN3O2S — CID 61104944

IUPAC4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline
SMILESNc1ccc(S(=O)(=O)N2CCN3CCCCC3C2)c(Br)c1
InChIInChI=1S/C14H20BrN3O2S/c15-13-9-11(16)4-5-14(13)21(19,20)18-8-7-17-6-2-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10,16H2
InChIKeyNQQDFNMUJUMMGA-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.89
Rot. Bonds2

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

4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline (PubChem CID 61104944) has the molecular formula C14H20BrN3O2S and a molecular weight of 374.30 g/mol. Its IUPAC name is 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline.

Molecular Properties

Compound Name4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline
PubChem CID61104944
Molecular FormulaC14H20BrN3O2S
Molecular Weight374.30 g/mol
Exact Mass373.05
IUPAC Name4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline
SMILESNc1ccc(S(=O)(=O)N2CCN3CCCCC3C2)c(Br)c1
InChIInChI=1S/C14H20BrN3O2S/c15-13-9-11(16)4-5-14(13)21(19,20)18-8-7-17-6-2-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10,16H2
InChIKeyNQQDFNMUJUMMGA-UHFFFAOYSA-N
XLogP1.89
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166014
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromoaniline
CID 63150919
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol
CID 79935973
2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 61073342
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline
CID 61107563
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
2-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920402
1-(4-bromo-2-chlorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 62959424
2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115329305
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline
CID 61105694
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
CID 65319536
3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62200546

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline?
The IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline (CID 61104944) is 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline.
What is the SMILES notation for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline?
The canonical SMILES for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline is Nc1ccc(S(=O)(=O)N2CCN3CCCCC3C2)c(Br)c1.
What is the InChIKey of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline?
The InChIKey is NQQDFNMUJUMMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2S/c15-13-9-11(16)4-5-14(13)21(19,20)18-8-7-17-6-2-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10,16H2.
What are the key properties of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline?
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline has a molecular weight of 374.30 g/mol, XLogP of 1.89, 2 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-ylsulfonyl)-3-bromoaniline is sourced from PubChem (CID 61104944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).