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

C16H30F6N2O8S4 — CID 134238111

IUPACN-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCCCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C16H30F6N2O8S4/c1-33(25,26)23(34(2,27)28)13-11-9-7-5-3-4-6-8-10-12-14-24(35(29,30)15(17,18)19)36(31,32)16(20,21)22/h3-14H2,1-2H3
InChIKeyGTZNGMVCJWCMNW-UHFFFAOYSA-N
MW620.68 g/mol
LogP3.11
Rot. Bonds17

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

N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 134238111) has the molecular formula C16H30F6N2O8S4 and a molecular weight of 620.68 g/mol. Its IUPAC name is N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID134238111
Molecular FormulaC16H30F6N2O8S4
Molecular Weight620.68 g/mol
Exact Mass620.08
IUPAC NameN-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCCCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C16H30F6N2O8S4/c1-33(25,26)23(34(2,27)28)13-11-9-7-5-3-4-6-8-10-12-14-24(35(29,30)15(17,18)19)36(31,32)16(20,21)22/h3-14H2,1-2H3
InChIKeyGTZNGMVCJWCMNW-UHFFFAOYSA-N
XLogP3.11
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.68
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 134238111) is N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CS(=O)(=O)N(CCCCCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is GTZNGMVCJWCMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F6N2O8S4/c1-33(25,26)23(34(2,27)28)13-11-9-7-5-3-4-6-8-10-12-14-24(35(29,30)15(17,18)19)36(31,32)16(20,21)22/h3-14H2,1-2H3.
What are the key properties of N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 620.68 g/mol, XLogP of 3.11, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 134238111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).