1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

C13H15F18N5O12S6 — CID 59524557

IUPAC1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESCN(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F18N5O12S6/c1-36(4-2-32-49(37,38)8(18,19)6(14,15)10(22,23)51(41,42)34-53(45,46)12(26,27)28)5-3-33-50(39,40)9(20,21)7(16,17)11(24,25)52(43,44)35-54(47,48)13(29,30)31/h32-35H,2-5H2,1H3
InChIKeyFNIOLMPGXRRARO-UHFFFAOYSA-N
MW967.65 g/mol
LogP-0.06
Rot. Bonds20

About 1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (PubChem CID 59524557) has the molecular formula C13H15F18N5O12S6 and a molecular weight of 967.65 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
PubChem CID59524557
Molecular FormulaC13H15F18N5O12S6
Molecular Weight967.65 g/mol
Exact Mass966.88
IUPAC Name1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESCN(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F18N5O12S6/c1-36(4-2-32-49(37,38)8(18,19)6(14,15)10(22,23)51(41,42)34-53(45,46)12(26,27)28)5-3-33-50(39,40)9(20,21)7(16,17)11(24,25)52(43,44)35-54(47,48)13(29,30)31/h32-35H,2-5H2,1H3
InChIKeyFNIOLMPGXRRARO-UHFFFAOYSA-N
XLogP-0.06
TPSA256.20 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.65
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (CID 59524557) is 1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is CN(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The InChIKey is FNIOLMPGXRRARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F18N5O12S6/c1-36(4-2-32-49(37,38)8(18,19)6(14,15)10(22,23)51(41,42)34-53(45,46)12(26,27)28)5-3-33-50(39,40)9(20,21)7(16,17)11(24,25)52(43,44)35-54(47,48)13(29,30)31/h32-35H,2-5H2,1H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide has a molecular weight of 967.65 g/mol, XLogP of -0.06, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-[2-[2-[[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylamino]ethyl-methylamino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is sourced from PubChem (CID 59524557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).