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

C14H20N4O4S — CID 97076301

IUPAC3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(N2CCN3CCCC[C@@H]3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O4S/c15-23(21,22)14-8-12(7-13(9-14)18(19)20)17-6-5-16-4-2-1-3-11(16)10-17/h7-9,11H,1-6,10H2,(H2,15,21,22)/t11-/m1/s1
InChIKeyGCVVRMFLNUTDGY-LLVKDONJSA-N
MW340.41 g/mol
LogP0.92
Rot. Bonds3

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

3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide (PubChem CID 97076301) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide
PubChem CID97076301
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(N2CCN3CCCC[C@@H]3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O4S/c15-23(21,22)14-8-12(7-13(9-14)18(19)20)17-6-5-16-4-2-1-3-11(16)10-17/h7-9,11H,1-6,10H2,(H2,15,21,22)/t11-/m1/s1
InChIKeyGCVVRMFLNUTDGY-LLVKDONJSA-N
XLogP0.92
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenesulfonamide
CID 79919032
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
3-nitro-5-(4-pyrazol-1-ylpiperidin-1-yl)benzenesulfonamide
CID 133277912
3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 133363027
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815
2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56805165
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide
CID 61440515
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 133274565
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-nitroaniline
CID 79932525
2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79919408

Frequently Asked Questions

What is the IUPAC name of 3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide (CID 97076301) is 3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc(N2CCN3CCCC[C@@H]3C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide?
The InChIKey is GCVVRMFLNUTDGY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N4O4S/c15-23(21,22)14-8-12(7-13(9-14)18(19)20)17-6-5-16-4-2-1-3-11(16)10-17/h7-9,11H,1-6,10H2,(H2,15,21,22)/t11-/m1/s1.
What are the key properties of 3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide?
3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide has a molecular weight of 340.41 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 97076301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).