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

C13H24N2O3S — CID 81103999

IUPAC2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO=S(=O)(N1CCCC1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H24N2O3S/c16-13-6-2-1-5-12(13)11-15(10-7-13)19(17,18)14-8-3-4-9-14/h12,16H,1-11H2
InChIKeyFAUZITXSNOHFHP-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.95
Rot. Bonds2

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

2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81103999) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81103999
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO=S(=O)(N1CCCC1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H24N2O3S/c16-13-6-2-1-5-12(13)11-15(10-7-13)19(17,18)14-8-3-4-9-14/h12,16H,1-11H2
InChIKeyFAUZITXSNOHFHP-UHFFFAOYSA-N
XLogP0.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81103999) is 2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is O=S(=O)(N1CCCC1)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is FAUZITXSNOHFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c16-13-6-2-1-5-12(13)11-15(10-7-13)19(17,18)14-8-3-4-9-14/h12,16H,1-11H2.
What are the key properties of 2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 288.41 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81103999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).