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

C10H15F9N2O8S4 — CID 126640021

IUPACN-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(CCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F9N2O8S4/c1-30(22,23)20(31(24,25)8(11,12)13)6-4-2-3-5-7-21(32(26,27)9(14,15)16)33(28,29)10(17,18)19/h2-7H2,1H3
InChIKeyUGTHDAAYLCRLDM-UHFFFAOYSA-N
MW590.49 g/mol
LogP1.66
Rot. Bonds11

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

N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (PubChem CID 126640021) has the molecular formula C10H15F9N2O8S4 and a molecular weight of 590.49 g/mol. Its IUPAC name is N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
PubChem CID126640021
Molecular FormulaC10H15F9N2O8S4
Molecular Weight590.49 g/mol
Exact Mass589.96
IUPAC NameN-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(CCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F9N2O8S4/c1-30(22,23)20(31(24,25)8(11,12)13)6-4-2-3-5-7-21(32(26,27)9(14,15)16)33(28,29)10(17,18)19/h2-7H2,1H3
InChIKeyUGTHDAAYLCRLDM-UHFFFAOYSA-N
XLogP1.66
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.49
LogP ≤ 51.66
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-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 118876046
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-[5-[bis(methylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126628584
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

Frequently Asked Questions

What is the IUPAC name of N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (CID 126640021) is N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(CCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The InChIKey is UGTHDAAYLCRLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F9N2O8S4/c1-30(22,23)20(31(24,25)8(11,12)13)6-4-2-3-5-7-21(32(26,27)9(14,15)16)33(28,29)10(17,18)19/h2-7H2,1H3.
What are the key properties of N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide has a molecular weight of 590.49 g/mol, XLogP of 1.66, 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-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 126640021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).