[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol

C14H19FN2O3S — CID 79935533

IUPAC[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol
SMILESO=S(=O)(c1ccc(F)c(CO)c1)N1CCN2CCCC2C1
InChIInChI=1S/C14H19FN2O3S/c15-14-4-3-13(8-11(14)10-18)21(19,20)17-7-6-16-5-1-2-12(16)9-17/h3-4,8,12,18H,1-2,5-7,9-10H2
InChIKeyRCFDWIJOIDFHQQ-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.79
Rot. Bonds3

About [5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol

[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol (PubChem CID 79935533) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is [5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol
PubChem CID79935533
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol
SMILESO=S(=O)(c1ccc(F)c(CO)c1)N1CCN2CCCC2C1
InChIInChI=1S/C14H19FN2O3S/c15-14-4-3-13(8-11(14)10-18)21(19,20)17-7-6-16-5-1-2-12(16)9-17/h3-4,8,12,18H,1-2,5-7,9-10H2
InChIKeyRCFDWIJOIDFHQQ-UHFFFAOYSA-N
XLogP0.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937525
[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3-fluorophenyl]methanol
CID 79935876
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937246
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553
1-[3-(aminomethyl)-4-fluorophenyl]sulfonylpyrrolidin-3-ol
CID 63288683
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrazol-4-yl]methanol
CID 79937245
2-[1-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperidin-3-yl]ethanol
CID 107227335
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one
CID 54877089
[2-chloro-4-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]methanol
CID 107090687
(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818362

Frequently Asked Questions

What is the IUPAC name of [5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol?
The IUPAC name of [5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol (CID 79935533) is [5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol.
What is the SMILES notation for [5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol?
The canonical SMILES for [5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol is O=S(=O)(c1ccc(F)c(CO)c1)N1CCN2CCCC2C1.
What is the InChIKey of [5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol?
The InChIKey is RCFDWIJOIDFHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c15-14-4-3-13(8-11(14)10-18)21(19,20)17-7-6-16-5-1-2-12(16)9-17/h3-4,8,12,18H,1-2,5-7,9-10H2.
What are the key properties of [5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol?
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol has a molecular weight of 314.38 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol is sourced from PubChem (CID 79935533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).