N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C10H12F12N2O8S4 — CID 118876046

IUPACN-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCCCCCN(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/C10H12F12N2O8S4/c11-7(12,13)33(25,26)23(34(27,28)8(14,15)16)5-3-1-2-4-6-24(35(29,30)9(17,18)19)36(31,32)10(20,21)22/h1-6H2
InChIKeyBBDFBANXEOISDU-UHFFFAOYSA-N
MW644.46 g/mol
LogP2.55
Rot. Bonds11

About N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 118876046) has the molecular formula C10H12F12N2O8S4 and a molecular weight of 644.46 g/mol. Its IUPAC name is N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID118876046
Molecular FormulaC10H12F12N2O8S4
Molecular Weight644.46 g/mol
Exact Mass643.93
IUPAC NameN-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCCCCCN(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/C10H12F12N2O8S4/c11-7(12,13)33(25,26)23(34(27,28)8(14,15)16)5-3-1-2-4-6-24(35(29,30)9(17,18)19)36(31,32)10(20,21)22/h1-6H2
InChIKeyBBDFBANXEOISDU-UHFFFAOYSA-N
XLogP2.55
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.46
LogP ≤ 52.55
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

1,1,1-trifluoro-N-hexyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87353134
N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858948
N,N,N',N'-Tetrakis(trifluoromethylsulfonyl)dodecane-1,12-diamine
CID 121433236
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-[5-[bis(trifluoromethylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126640074
N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126640117
N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 134238111
N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
CID 134243970
N-[1-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 140265499
N-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 141333242

Frequently Asked Questions

What is the IUPAC name of N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 118876046) is N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(N(CCCCCCN(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-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is BBDFBANXEOISDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F12N2O8S4/c11-7(12,13)33(25,26)23(34(27,28)8(14,15)16)5-3-1-2-4-6-24(35(29,30)9(17,18)19)36(31,32)10(20,21)22/h1-6H2.
What are the key properties of N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 644.46 g/mol, XLogP of 2.55, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 118876046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).