3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide

C14H22N4O2S — CID 79919032

IUPAC3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide
SMILESNc1cc(N2CCN3CCCCC3C2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C14H22N4O2S/c15-11-7-13(9-14(8-11)21(16,19)20)18-6-5-17-4-2-1-3-12(17)10-18/h7-9,12H,1-6,10,15H2,(H2,16,19,20)
InChIKeyDYRDCVGIWYSDHO-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.59
Rot. Bonds2

About 3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide

3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide (PubChem CID 79919032) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide
PubChem CID79919032
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide
SMILESNc1cc(N2CCN3CCCCC3C2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C14H22N4O2S/c15-11-7-13(9-14(8-11)21(16,19)20)18-6-5-17-4-2-1-3-12(17)10-18/h7-9,12H,1-6,10,15H2,(H2,16,19,20)
InChIKeyDYRDCVGIWYSDHO-UHFFFAOYSA-N
XLogP0.59
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide
CID 61440515
3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide
CID 97076301
1-(3-amino-5-sulfamoylphenyl)piperidine-3-carboxamide
CID 60988108
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline
CID 80737825
3-methyl-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 112647756
3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112624246
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline
CID 63151057
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline
CID 68696444
3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide
CID 61419235
3-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 63168101
2-(6-chloropyridazin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 114478326
1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 104529017

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide (CID 79919032) is 3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide is Nc1cc(N2CCN3CCCCC3C2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide?
The InChIKey is DYRDCVGIWYSDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c15-11-7-13(9-14(8-11)21(16,19)20)18-6-5-17-4-2-1-3-12(17)10-18/h7-9,12H,1-6,10,15H2,(H2,16,19,20).
What are the key properties of 3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide?
3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 79919032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).