N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide

C13H6F15NO4S2 — CID 166690684

IUPACN-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1cc(CC(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H6F15NO4S2/c14-8(15,16)4-5-1-6(9(17,18)19)3-7(2-5)34(30,31)29-35(32,33)10(11(20,21)22,12(23,24)25)13(26,27)28/h1-3,29H,4H2
InChIKeyWCJOWWHKRTYDJT-UHFFFAOYSA-N
MW589.30 g/mol
LogP4.84
Rot. Bonds5

About N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide

N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 166690684) has the molecular formula C13H6F15NO4S2 and a molecular weight of 589.30 g/mol. Its IUPAC name is N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID166690684
Molecular FormulaC13H6F15NO4S2
Molecular Weight589.30 g/mol
Exact Mass588.95
IUPAC NameN-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1cc(CC(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H6F15NO4S2/c14-8(15,16)4-5-1-6(9(17,18)19)3-7(2-5)34(30,31)29-35(32,33)10(11(20,21)22,12(23,24)25)13(26,27)28/h1-3,29H,4H2
InChIKeyWCJOWWHKRTYDJT-UHFFFAOYSA-N
XLogP4.84
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.30
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 167364853
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
CID 171100231
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide
CID 67161162
1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
CID 142829661
N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 8716782
1-methoxy-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
CID 121297371
3,5-bis(trifluoromethyl)-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 3471758
[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine
CID 112594413
3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride
CID 83271460
3-bromo-N-[(4-bromophenyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 98000782
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 102339806

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide (CID 166690684) is N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NS(=O)(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1cc(CC(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WCJOWWHKRTYDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F15NO4S2/c14-8(15,16)4-5-1-6(9(17,18)19)3-7(2-5)34(30,31)29-35(32,33)10(11(20,21)22,12(23,24)25)13(26,27)28/h1-3,29H,4H2.
What are the key properties of N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide?
N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 589.30 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 166690684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).