N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C6H4F12N2O8S4 — CID 102532755

IUPACN-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCN(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/C6H4F12N2O8S4/c7-3(8,9)29(21,22)19(30(23,24)4(10,11)12)1-2-20(31(25,26)5(13,14)15)32(27,28)6(16,17)18/h1-2H2
InChIKeyQNLPGTPMRDQLAP-UHFFFAOYSA-N
MW588.35 g/mol
LogP0.99
Rot. Bonds7

About N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 102532755) has the molecular formula C6H4F12N2O8S4 and a molecular weight of 588.35 g/mol. Its IUPAC name is N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID102532755
Molecular FormulaC6H4F12N2O8S4
Molecular Weight588.35 g/mol
Exact Mass587.87
IUPAC NameN-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCN(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/C6H4F12N2O8S4/c7-3(8,9)29(21,22)19(30(23,24)4(10,11)12)1-2-20(31(25,26)5(13,14)15)32(27,28)6(16,17)18/h1-2H2
InChIKeyQNLPGTPMRDQLAP-UHFFFAOYSA-N
XLogP0.99
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.35
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 102532755) is N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(N(CCN(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-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is QNLPGTPMRDQLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F12N2O8S4/c7-3(8,9)29(21,22)19(30(23,24)4(10,11)12)1-2-20(31(25,26)5(13,14)15)32(27,28)6(16,17)18/h1-2H2.
What are the key properties of N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 588.35 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 102532755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).