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

C10H18F6N2O8S4 — CID 126628581

IUPACN-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C10H18F6N2O8S4/c1-27(19,20)17(28(2,21)22)7-5-3-4-6-8-18(29(23,24)9(11,12)13)30(25,26)10(14,15)16/h3-8H2,1-2H3
InChIKeyPFRUPAQYXBPUTJ-UHFFFAOYSA-N
MW536.52 g/mol
LogP0.77
Rot. Bonds11

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

N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 126628581) has the molecular formula C10H18F6N2O8S4 and a molecular weight of 536.52 g/mol. Its IUPAC name is N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID126628581
Molecular FormulaC10H18F6N2O8S4
Molecular Weight536.52 g/mol
Exact Mass535.99
IUPAC NameN-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C10H18F6N2O8S4/c1-27(19,20)17(28(2,21)22)7-5-3-4-6-8-18(29(23,24)9(11,12)13)30(25,26)10(14,15)16/h3-8H2,1-2H3
InChIKeyPFRUPAQYXBPUTJ-UHFFFAOYSA-N
XLogP0.77
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 50.77
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

1,1,1-trifluoro-N-hexyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87353134
1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858947
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-[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-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
CID 126640021
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(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 126628581) is N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CS(=O)(=O)N(CCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is PFRUPAQYXBPUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F6N2O8S4/c1-27(19,20)17(28(2,21)22)7-5-3-4-6-8-18(29(23,24)9(11,12)13)30(25,26)10(14,15)16/h3-8H2,1-2H3.
What are the key properties of N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 536.52 g/mol, XLogP of 0.77, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 126628581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).