2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C13H16F2N2O2S — CID 6464642

IUPAC2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCN2CCCC2C1
InChIInChI=1S/C13H16F2N2O2S/c14-10-3-4-12(15)13(8-10)20(18,19)17-7-6-16-5-1-2-11(16)9-17/h3-4,8,11H,1-2,5-7,9H2
InChIKeyRLGWGUXZIUQJPQ-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.43
Rot. Bonds2

About 2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 6464642) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID6464642
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCN2CCCC2C1
InChIInChI=1S/C13H16F2N2O2S/c14-10-3-4-12(15)13(8-10)20(18,19)17-7-6-16-5-1-2-11(16)9-17/h3-4,8,11H,1-2,5-7,9H2
InChIKeyRLGWGUXZIUQJPQ-UHFFFAOYSA-N
XLogP1.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 2471805
Unifiram
CID 9861054
N-Methyl-N-(2-pyrrolidin-1-yl-cyclohexyl)-benzenesulfonamide
CID 14771468
1-[2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 53361019
1-[2-[(2R)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 53361020
1-[3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propyl]-4-methylpiperidine
CID 168271960
1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propyl]-4-methylpiperidine
CID 168273329
2-(Phenylsulfonyl)octahydropyrrolo[1,2-a]pyrazine
CID 6465871
2-[(4-Chlorophenyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazine
CID 6467461
2-[(4-Methylphenyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazine
CID 6470799
1-(2-{(2R)-1-[(2-[18F]Fluorophenyl)sulfonyl]pyrrolidin-2-yl}ethyl)-4-methylpiperidine
CID 53361070
N-Cyclohexyl-4-(hexahydro-pyrrolo[1,2-a]pyrazine-2-sulfonyl)-benzenesulfonamide
CID 646909

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 6464642) is 2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is O=S(=O)(c1cc(F)ccc1F)N1CCN2CCCC2C1.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is RLGWGUXZIUQJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c14-10-3-4-12(15)13(8-10)20(18,19)17-7-6-16-5-1-2-11(16)9-17/h3-4,8,11H,1-2,5-7,9H2.
What are the key properties of 2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 302.35 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 6464642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).