N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide

C12H15F3N2O3S — CID 59021094

IUPACN-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCO/N=C(\C)c1cccc(C)c1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-4-20-16-9(3)10-7-5-6-8(2)11(10)17-21(18,19)12(13,14)15/h5-7,17H,4H2,1-3H3/b16-9+
InChIKeyBVMGFTNUPMGOKV-CXUHLZMHSA-N
MW324.32 g/mol
LogP3.02
Rot. Bonds5

About N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 59021094) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID59021094
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC NameN-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCO/N=C(\C)c1cccc(C)c1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-4-20-16-9(3)10-7-5-6-8(2)11(10)17-21(18,19)12(13,14)15/h5-7,17H,4H2,1-3H3/b16-9+
InChIKeyBVMGFTNUPMGOKV-CXUHLZMHSA-N
XLogP3.02
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.02
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-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 25096386
N-ethoxy-1-[3-methyl-2-(trifluoromethyl)phenyl]ethanimine
CID 123363492
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide
CID 25096132
1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide
CID 25095872
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639
1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide
CID 11675490
(E)-N-ethoxy-1-[3-methoxy-2-(trifluoromethyl)phenyl]ethanimine
CID 88957293
N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021109
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664
N-[4-chloro-2-(C-methyl-N-prop-2-ynoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91306337

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 59021094) is N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide is CCO/N=C(\C)c1cccc(C)c1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is BVMGFTNUPMGOKV-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-4-20-16-9(3)10-7-5-6-8(2)11(10)17-21(18,19)12(13,14)15/h5-7,17H,4H2,1-3H3/b16-9+.
What are the key properties of N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 324.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 59021094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).