N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide

C16H22FN3O3S — CID 124757176

IUPACN-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN2CCC[C@H]2C1)c1cccc(F)c1
InChIInChI=1S/C16H22FN3O3S/c1-24(22,23)20(14-5-2-4-13(17)10-14)12-16(21)19-9-8-18-7-3-6-15(18)11-19/h2,4-5,10,15H,3,6-9,11-12H2,1H3/t15-/m0/s1
InChIKeyVWCDEOMHCDPVQS-HNNXBMFYSA-N
MW355.44 g/mol
LogP0.90
Rot. Bonds4

About N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide

N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide (PubChem CID 124757176) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
PubChem CID124757176
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC NameN-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN2CCC[C@H]2C1)c1cccc(F)c1
InChIInChI=1S/C16H22FN3O3S/c1-24(22,23)20(14-5-2-4-13(17)10-14)12-16(21)19-9-8-18-7-3-6-15(18)11-19/h2,4-5,10,15H,3,6-9,11-12H2,1H3/t15-/m0/s1
InChIKeyVWCDEOMHCDPVQS-HNNXBMFYSA-N
XLogP0.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide (CID 124757176) is N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCN2CCC[C@H]2C1)c1cccc(F)c1.
What is the InChIKey of N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide?
The InChIKey is VWCDEOMHCDPVQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-24(22,23)20(14-5-2-4-13(17)10-14)12-16(21)19-9-8-18-7-3-6-15(18)11-19/h2,4-5,10,15H,3,6-9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide?
N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide has a molecular weight of 355.44 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 124757176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).