2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H22N2O3S — CID 81102916

IUPAC2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCn1ccc(S(=O)(=O)N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C14H22N2O3S/c1-15-8-5-13(11-15)20(18,19)16-9-7-14(17)6-3-2-4-12(14)10-16/h5,8,11-12,17H,2-4,6-7,9-10H2,1H3
InChIKeyVZILYTIOTHVOIQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.34
Rot. Bonds2

About 2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81102916) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81102916
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCn1ccc(S(=O)(=O)N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C14H22N2O3S/c1-15-8-5-13(11-15)20(18,19)16-9-7-14(17)6-3-2-4-12(14)10-16/h5,8,11-12,17H,2-4,6-7,9-10H2,1H3
InChIKeyVZILYTIOTHVOIQ-UHFFFAOYSA-N
XLogP1.34
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81102916) is 2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cn1ccc(S(=O)(=O)N2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of 2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is VZILYTIOTHVOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-15-8-5-13(11-15)20(18,19)16-9-7-14(17)6-3-2-4-12(14)10-16/h5,8,11-12,17H,2-4,6-7,9-10H2,1H3.
What are the key properties of 2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 298.41 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81102916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).