1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide

C13H23FN2O5S2 — CID 66827349

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide
SMILESCC(F)(C(=O)N1CCC2CCCCC2C1)S(=O)(=O)NS(C)(=O)=O
InChIInChI=1S/C13H23FN2O5S2/c1-13(14,23(20,21)15-22(2,18)19)12(17)16-8-7-10-5-3-4-6-11(10)9-16/h10-11,15H,3-9H2,1-2H3
InChIKeyJBAQLBMWHLIJHT-UHFFFAOYSA-N
MW370.47 g/mol
LogP0.59
Rot. Bonds4

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide (PubChem CID 66827349) has the molecular formula C13H23FN2O5S2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide
PubChem CID66827349
Molecular FormulaC13H23FN2O5S2
Molecular Weight370.47 g/mol
Exact Mass370.10
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide
SMILESCC(F)(C(=O)N1CCC2CCCCC2C1)S(=O)(=O)NS(C)(=O)=O
InChIInChI=1S/C13H23FN2O5S2/c1-13(14,23(20,21)15-22(2,18)19)12(17)16-8-7-10-5-3-4-6-11(10)9-16/h10-11,15H,3-9H2,1-2H3
InChIKeyJBAQLBMWHLIJHT-UHFFFAOYSA-N
XLogP0.59
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide (CID 66827349) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide is CC(F)(C(=O)N1CCC2CCCCC2C1)S(=O)(=O)NS(C)(=O)=O.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide?
The InChIKey is JBAQLBMWHLIJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2O5S2/c1-13(14,23(20,21)15-22(2,18)19)12(17)16-8-7-10-5-3-4-6-11(10)9-16/h10-11,15H,3-9H2,1-2H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide has a molecular weight of 370.47 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide is sourced from PubChem (CID 66827349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).