2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C13H25N3O3S — CID 81115445

IUPAC2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO=S(=O)(N1CCNCC1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H25N3O3S/c17-13-4-2-1-3-12(13)11-16(8-5-13)20(18,19)15-9-6-14-7-10-15/h12,14,17H,1-11H2
InChIKeyPASZSUYIJBPVCM-UHFFFAOYSA-N
MW303.43 g/mol
LogP-0.24
Rot. Bonds2

About 2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81115445) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81115445
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO=S(=O)(N1CCNCC1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H25N3O3S/c17-13-4-2-1-3-12(13)11-16(8-5-13)20(18,19)15-9-6-14-7-10-15/h12,14,17H,1-11H2
InChIKeyPASZSUYIJBPVCM-UHFFFAOYSA-N
XLogP-0.24
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81115445) is 2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is O=S(=O)(N1CCNCC1)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is PASZSUYIJBPVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c17-13-4-2-1-3-12(13)11-16(8-5-13)20(18,19)15-9-6-14-7-10-15/h12,14,17H,1-11H2.
What are the key properties of 2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 303.43 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81115445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).