N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide

C16H27F9N2O8S4 — CID 134243970

IUPACN-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(CCCCCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H27F9N2O8S4/c1-36(28,29)26(37(30,31)14(17,18)19)12-10-8-6-4-2-3-5-7-9-11-13-27(38(32,33)15(20,21)22)39(34,35)16(23,24)25/h2-13H2,1H3
InChIKeyUYVJOXMLTKOYAK-UHFFFAOYSA-N
MW674.65 g/mol
LogP4.00
Rot. Bonds17

About N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide

N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (PubChem CID 134243970) has the molecular formula C16H27F9N2O8S4 and a molecular weight of 674.65 g/mol. Its IUPAC name is N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
PubChem CID134243970
Molecular FormulaC16H27F9N2O8S4
Molecular Weight674.65 g/mol
Exact Mass674.05
IUPAC NameN-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(CCCCCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H27F9N2O8S4/c1-36(28,29)26(37(30,31)14(17,18)19)12-10-8-6-4-2-3-5-7-9-11-13-27(38(32,33)15(20,21)22)39(34,35)16(23,24)25/h2-13H2,1H3
InChIKeyUYVJOXMLTKOYAK-UHFFFAOYSA-N
XLogP4.00
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.65
LogP ≤ 54.00
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-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858947
N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858948
1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858970
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
Tetradecylimino-bis(trifluoromethylsulfonyl)azanium
CID 123991220
N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126628581
N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
CID 126640021
1,1,1-trifluoro-N-tetradecyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 130205328
N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 130297779
N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 134238111
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-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (CID 134243970) is N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(CCCCCCCCCCCCN(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-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The InChIKey is UYVJOXMLTKOYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F9N2O8S4/c1-36(28,29)26(37(30,31)14(17,18)19)12-10-8-6-4-2-3-5-7-9-11-13-27(38(32,33)15(20,21)22)39(34,35)16(23,24)25/h2-13H2,1H3.
What are the key properties of N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide has a molecular weight of 674.65 g/mol, XLogP of 4.00, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 134243970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).