1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide

C12H18F12N4O8S4 — CID 11115185

IUPAC1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide
SMILESO=S(=O)(NCCCN(CCN(CCCNS(=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/C12H18F12N4O8S4/c13-9(14,15)37(29,30)25-3-1-5-27(39(33,34)11(19,20)21)7-8-28(40(35,36)12(22,23)24)6-2-4-26-38(31,32)10(16,17)18/h25-26H,1-8H2
InChIKeyFQLUVMFPYLKMFF-UHFFFAOYSA-N
MW702.54 g/mol
LogP0.95
Rot. Bonds15

About 1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide

1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide (PubChem CID 11115185) has the molecular formula C12H18F12N4O8S4 and a molecular weight of 702.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide
PubChem CID11115185
Molecular FormulaC12H18F12N4O8S4
Molecular Weight702.54 g/mol
Exact Mass701.98
IUPAC Name1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide
SMILESO=S(=O)(NCCCN(CCN(CCCNS(=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/C12H18F12N4O8S4/c13-9(14,15)37(29,30)25-3-1-5-27(39(33,34)11(19,20)21)7-8-28(40(35,36)12(22,23)24)6-2-4-26-38(31,32)10(16,17)18/h25-26H,1-8H2
InChIKeyFQLUVMFPYLKMFF-UHFFFAOYSA-N
XLogP0.95
TPSA167.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.54
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide (CID 11115185) is 1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide is O=S(=O)(NCCCN(CCN(CCCNS(=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 1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide?
The InChIKey is FQLUVMFPYLKMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F12N4O8S4/c13-9(14,15)37(29,30)25-3-1-5-27(39(33,34)11(19,20)21)7-8-28(40(35,36)12(22,23)24)6-2-4-26-38(31,32)10(16,17)18/h25-26H,1-8H2.
What are the key properties of 1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide?
1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide has a molecular weight of 702.54 g/mol, XLogP of 0.95, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 11115185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).