1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one

C17H23N3O3S — CID 91923652

IUPAC1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
SMILESO=C1NCCN2CC3(CCN(S(=O)(=O)c4ccccc4)CC3)CC12
InChIInChI=1S/C17H23N3O3S/c21-16-15-12-17(13-19(15)11-8-18-16)6-9-20(10-7-17)24(22,23)14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,18,21)
InChIKeyJHOXDDXWMIHKMH-UHFFFAOYSA-N
MW349.46 g/mol
LogP0.66
Rot. Bonds2

About 1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one

1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one (PubChem CID 91923652) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
PubChem CID91923652
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
SMILESO=C1NCCN2CC3(CCN(S(=O)(=O)c4ccccc4)CC3)CC12
InChIInChI=1S/C17H23N3O3S/c21-16-15-12-17(13-19(15)11-8-18-16)6-9-20(10-7-17)24(22,23)14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,18,21)
InChIKeyJHOXDDXWMIHKMH-UHFFFAOYSA-N
XLogP0.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The IUPAC name of 1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one (CID 91923652) is 1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The canonical SMILES for 1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one is O=C1NCCN2CC3(CCN(S(=O)(=O)c4ccccc4)CC3)CC12.
What is the InChIKey of 1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The InChIKey is JHOXDDXWMIHKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c21-16-15-12-17(13-19(15)11-8-18-16)6-9-20(10-7-17)24(22,23)14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,18,21).
What are the key properties of 1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one has a molecular weight of 349.46 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(benzenesulfonyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one is sourced from PubChem (CID 91923652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).