N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide

C9H18FN3O2S — CID 139343601

IUPACN-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CNC[C@@H]2C[C@H](F)CN12
InChIInChI=1S/C9H18FN3O2S/c1-16(14,15)12-5-9-4-11-3-8-2-7(10)6-13(8)9/h7-9,11-12H,2-6H2,1H3/t7-,8-,9?/m0/s1
InChIKeyFLVGEERTWQVJEI-JVIMKECRSA-N
MW251.33 g/mol
LogP-1.08
Rot. Bonds3

About N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide

N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide (PubChem CID 139343601) has the molecular formula C9H18FN3O2S and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide
PubChem CID139343601
Molecular FormulaC9H18FN3O2S
Molecular Weight251.33 g/mol
Exact Mass251.11
IUPAC NameN-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CNC[C@@H]2C[C@H](F)CN12
InChIInChI=1S/C9H18FN3O2S/c1-16(14,15)12-5-9-4-11-3-8-2-7(10)6-13(8)9/h7-9,11-12H,2-6H2,1H3/t7-,8-,9?/m0/s1
InChIKeyFLVGEERTWQVJEI-JVIMKECRSA-N
XLogP-1.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide (CID 139343601) is N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CNC[C@@H]2C[C@H](F)CN12.
What is the InChIKey of N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide?
The InChIKey is FLVGEERTWQVJEI-JVIMKECRSA-N. The full InChI is InChI=1S/C9H18FN3O2S/c1-16(14,15)12-5-9-4-11-3-8-2-7(10)6-13(8)9/h7-9,11-12H,2-6H2,1H3/t7-,8-,9?/m0/s1.
What are the key properties of N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide?
N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide has a molecular weight of 251.33 g/mol, XLogP of -1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(7S,8aS)-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139343601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).