3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide

C24H33F12N3O8S4 — CID 58100557

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C24H33F12N3O8S4/c25-19(26,23(33,34)50(44,45)38-11-9-15-5-1-3-7-17(15)13-38)21(29,30)48(40,41)37-49(42,43)22(31,32)20(27,28)24(35,36)51(46,47)39-12-10-16-6-2-4-8-18(16)14-39/h15-18,37H,1-14H2
InChIKeyWBUNGKRGHRSAJV-UHFFFAOYSA-N
MW847.78 g/mol
LogP4.56
Rot. Bonds12

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide (PubChem CID 58100557) has the molecular formula C24H33F12N3O8S4 and a molecular weight of 847.78 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide
PubChem CID58100557
Molecular FormulaC24H33F12N3O8S4
Molecular Weight847.78 g/mol
Exact Mass847.10
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C24H33F12N3O8S4/c25-19(26,23(33,34)50(44,45)38-11-9-15-5-1-3-7-17(15)13-38)21(29,30)48(40,41)37-49(42,43)22(31,32)20(27,28)24(35,36)51(46,47)39-12-10-16-6-2-4-8-18(16)14-39/h15-18,37H,1-14H2
InChIKeyWBUNGKRGHRSAJV-UHFFFAOYSA-N
XLogP4.56
TPSA155.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500847.78
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide (CID 58100557) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide?
The InChIKey is WBUNGKRGHRSAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F12N3O8S4/c25-19(26,23(33,34)50(44,45)38-11-9-15-5-1-3-7-17(15)13-38)21(29,30)48(40,41)37-49(42,43)22(31,32)20(27,28)24(35,36)51(46,47)39-12-10-16-6-2-4-8-18(16)14-39/h15-18,37H,1-14H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide has a molecular weight of 847.78 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide is sourced from PubChem (CID 58100557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).