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'-methylpropane-1,3-disulfonamide

C13H18F15N5O10S5 — CID 59524543

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'-methylpropane-1,3-disulfonamide
SMILESCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCN(C)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F15N5O10S5/c1-29-44(34,35)9(18,19)7(14,15)10(20,21)45(36,37)30-3-5-33(2)6-4-31-46(38,39)11(22,23)8(16,17)12(24,25)47(40,41)32-48(42,43)13(26,27)28/h29-32H,3-6H2,1-2H3
InChIKeyPLWMDBMVAKOFNK-UHFFFAOYSA-N
MW849.62 g/mol
LogP-0.28
Rot. Bonds19

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'-methylpropane-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'-methylpropane-1,3-disulfonamide (PubChem CID 59524543) has the molecular formula C13H18F15N5O10S5 and a molecular weight of 849.62 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'-methylpropane-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'-methylpropane-1,3-disulfonamide
PubChem CID59524543
Molecular FormulaC13H18F15N5O10S5
Molecular Weight849.62 g/mol
Exact Mass848.94
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'-methylpropane-1,3-disulfonamide
SMILESCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCN(C)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F15N5O10S5/c1-29-44(34,35)9(18,19)7(14,15)10(20,21)45(36,37)30-3-5-33(2)6-4-31-46(38,39)11(22,23)8(16,17)12(24,25)47(40,41)32-48(42,43)13(26,27)28/h29-32H,3-6H2,1-2H3
InChIKeyPLWMDBMVAKOFNK-UHFFFAOYSA-N
XLogP-0.28
TPSA222.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.62
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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'-methylpropane-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'-methylpropane-1,3-disulfonamide (CID 59524543) 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'-methylpropane-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'-methylpropane-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'-methylpropane-1,3-disulfonamide is CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCN(C)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'-methylpropane-1,3-disulfonamide?
The InChIKey is PLWMDBMVAKOFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F15N5O10S5/c1-29-44(34,35)9(18,19)7(14,15)10(20,21)45(36,37)30-3-5-33(2)6-4-31-46(38,39)11(22,23)8(16,17)12(24,25)47(40,41)32-48(42,43)13(26,27)28/h29-32H,3-6H2,1-2H3.
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'-methylpropane-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'-methylpropane-1,3-disulfonamide has a molecular weight of 849.62 g/mol, XLogP of -0.28, 19 rotatable bonds, 4 hydrogen bond donors, and 11 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'-methylpropane-1,3-disulfonamide is sourced from PubChem (CID 59524543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).