ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide

C22H28F6N2O3S — CID 143205572

IUPACethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
SMILESC/C(=N\OCc1ccccc1C(F)(F)F)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F.CC.CC
InChIInChI=1S/C18H16F6N2O3S.2C2H6/c1-11-7-8-16(26-30(27,28)18(22,23)24)14(9-11)12(2)25-29-10-13-5-3-4-6-15(13)17(19,20)21;2*1-2/h3-9,26H,10H2,1-2H3;2*1-2H3/b25-12+;;
InChIKeyNLUQPYNIAUTJTE-QGLHITIPSA-N
MW514.53 g/mol
LogP7.27
Rot. Bonds6

About ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide

ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide (PubChem CID 143205572) has the molecular formula C22H28F6N2O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
PubChem CID143205572
Molecular FormulaC22H28F6N2O3S
Molecular Weight514.53 g/mol
Exact Mass514.17
IUPAC Nameethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
SMILESC/C(=N\OCc1ccccc1C(F)(F)F)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F.CC.CC
InChIInChI=1S/C18H16F6N2O3S.2C2H6/c1-11-7-8-16(26-30(27,28)18(22,23)24)14(9-11)12(2)25-29-10-13-5-3-4-6-15(13)17(19,20)21;2*1-2/h3-9,26H,10H2,1-2H3;2*1-2H3/b25-12+;;
InChIKeyNLUQPYNIAUTJTE-QGLHITIPSA-N
XLogP7.27
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205663
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639
N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021109
1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide
CID 11675490
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide
CID 143205609
N-[4-chloro-2-(C-methyl-N-prop-2-ynoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91306337
N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
CID 143554368
N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205687
N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205636

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide?
The IUPAC name of ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide (CID 143205572) is ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide.
What is the SMILES notation for ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide?
The canonical SMILES for ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide is C/C(=N\OCc1ccccc1C(F)(F)F)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F.CC.CC.
What is the InChIKey of ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide?
The InChIKey is NLUQPYNIAUTJTE-QGLHITIPSA-N. The full InChI is InChI=1S/C18H16F6N2O3S.2C2H6/c1-11-7-8-16(26-30(27,28)18(22,23)24)14(9-11)12(2)25-29-10-13-5-3-4-6-15(13)17(19,20)21;2*1-2/h3-9,26H,10H2,1-2H3;2*1-2H3/b25-12+;;.
What are the key properties of ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide?
ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide has a molecular weight of 514.53 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 143205572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).