N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H8F12N2O8S4 — CID 126640117

IUPACN-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F12N2O8S4/c9-5(10,11)31(23,24)21(32(25,26)6(12,13)14)3-1-2-4-22(33(27,28)7(15,16)17)34(29,30)8(18,19)20/h1-4H2
InChIKeyJIHKRNGALYEALU-UHFFFAOYSA-N
MW616.40 g/mol
LogP1.77
Rot. Bonds9

About N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 126640117) has the molecular formula C8H8F12N2O8S4 and a molecular weight of 616.40 g/mol. Its IUPAC name is N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID126640117
Molecular FormulaC8H8F12N2O8S4
Molecular Weight616.40 g/mol
Exact Mass615.90
IUPAC NameN-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F12N2O8S4/c9-5(10,11)31(23,24)21(32(25,26)6(12,13)14)3-1-2-4-22(33(27,28)7(15,16)17)34(29,30)8(18,19)20/h1-4H2
InChIKeyJIHKRNGALYEALU-UHFFFAOYSA-N
XLogP1.77
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 312736
N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858948
N-[3-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87861597
N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide
CID 90329014
N,N,N',N'-Tetra(trifluoromethylsulfonyl)-1,2-ethanediamine
CID 102532755
N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 118876046
[Bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide
CID 123509576
N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126628581
N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126628583
N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
CID 126640021
N-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 141333242
N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 141333245

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 126640117) is N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(N(CCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is JIHKRNGALYEALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F12N2O8S4/c9-5(10,11)31(23,24)21(32(25,26)6(12,13)14)3-1-2-4-22(33(27,28)7(15,16)17)34(29,30)8(18,19)20/h1-4H2.
What are the key properties of N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 616.40 g/mol, XLogP of 1.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 126640117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).