N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C12H8F12N2O8S4 — CID 126640075

IUPACN-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(Cc1cccc(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F12N2O8S4/c13-9(14,15)35(27,28)25(36(29,30)10(16,17)18)5-7-2-1-3-8(4-7)6-26(37(31,32)11(19,20)21)38(33,34)12(22,23)24/h1-4H,5-6H2
InChIKeyOUTBVEOEWCSGBU-UHFFFAOYSA-N
MW664.45 g/mol
LogP2.69
Rot. Bonds8

About N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 126640075) has the molecular formula C12H8F12N2O8S4 and a molecular weight of 664.45 g/mol. Its IUPAC name is N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID126640075
Molecular FormulaC12H8F12N2O8S4
Molecular Weight664.45 g/mol
Exact Mass663.90
IUPAC NameN-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(Cc1cccc(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F12N2O8S4/c13-9(14,15)35(27,28)25(36(29,30)10(16,17)18)5-7-2-1-3-8(4-7)6-26(37(31,32)11(19,20)21)38(33,34)12(22,23)24/h1-4H,5-6H2
InChIKeyOUTBVEOEWCSGBU-UHFFFAOYSA-N
XLogP2.69
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide with MolForge

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Related Compounds

N-benzyl-N-(trifluoromethylsulfonyl)sulfamoyl fluoride
CID 59403785
N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide
CID 10946291
benzyl(sulfo)sulfamic acid
CID 54427947
[3-[(dimethylamino)methyl]phenyl]sulfamic acid
CID 123946083
2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid
CID 24761777
N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 11059659
N-[(3-aminophenyl)methyl]-2-methyl-N-propan-2-ylpropane-2-sulfonamide
CID 55233408
N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide
CID 10870888
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine
CID 88848291
1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 58240465
[3-(2,2,2-trifluoroethyl)phenyl]methanesulfonyl chloride
CID 84713401

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 126640075) is N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(N(Cc1cccc(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is OUTBVEOEWCSGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F12N2O8S4/c13-9(14,15)35(27,28)25(36(29,30)10(16,17)18)5-7-2-1-3-8(4-7)6-26(37(31,32)11(19,20)21)38(33,34)12(22,23)24/h1-4H,5-6H2.
What are the key properties of N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 664.45 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 126640075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).