N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C12H8F12N2O8S4 — CID 141333243

IUPACN-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCc1ccc(C)c(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H8F12N2O8S4/c1-5-3-4-6(2)8(26(37(31,32)11(19,20)21)38(33,34)12(22,23)24)7(5)25(35(27,28)9(13,14)15)36(29,30)10(16,17)18/h3-4H,1-2H3
InChIKeyLQXRKBWUIYJXEM-UHFFFAOYSA-N
MW664.45 g/mol
LogP3.31
Rot. Bonds6

About N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 141333243) has the molecular formula C12H8F12N2O8S4 and a molecular weight of 664.45 g/mol. Its IUPAC name is N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID141333243
Molecular FormulaC12H8F12N2O8S4
Molecular Weight664.45 g/mol
Exact Mass663.90
IUPAC NameN-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCc1ccc(C)c(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H8F12N2O8S4/c1-5-3-4-6(2)8(26(37(31,32)11(19,20)21)38(33,34)12(22,23)24)7(5)25(35(27,28)9(13,14)15)36(29,30)10(16,17)18/h3-4H,1-2H3
InChIKeyLQXRKBWUIYJXEM-UHFFFAOYSA-N
XLogP3.31
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 141333243) is N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is Cc1ccc(C)c(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is LQXRKBWUIYJXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F12N2O8S4/c1-5-3-4-6(2)8(26(37(31,32)11(19,20)21)38(33,34)12(22,23)24)7(5)25(35(27,28)9(13,14)15)36(29,30)10(16,17)18/h3-4H,1-2H3.
What are the key properties of N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 664.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 141333243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).