N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C17H18F3N3O2S — CID 143554468

IUPACN-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(/N=C(\C)c1ccccc1NS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H18F3N3O2S/c1-3-23(14-9-5-4-6-10-14)21-13(2)15-11-7-8-12-16(15)22-26(24,25)17(18,19)20/h4-12,22H,3H2,1-2H3/b21-13+
InChIKeyDFOXAONPWKNNNE-FYJGNVAPSA-N
MW385.41 g/mol
LogP4.20
Rot. Bonds6

About N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 143554468) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID143554468
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC NameN-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(/N=C(\C)c1ccccc1NS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H18F3N3O2S/c1-3-23(14-9-5-4-6-10-14)21-13(2)15-11-7-8-12-16(15)22-26(24,25)17(18,19)20/h4-12,22H,3H2,1-2H3/b21-13+
InChIKeyDFOXAONPWKNNNE-FYJGNVAPSA-N
XLogP4.20
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 143554468) is N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCN(/N=C(\C)c1ccccc1NS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is DFOXAONPWKNNNE-FYJGNVAPSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-3-23(14-9-5-4-6-10-14)21-13(2)15-11-7-8-12-16(15)22-26(24,25)17(18,19)20/h4-12,22H,3H2,1-2H3/b21-13+.
What are the key properties of N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 385.41 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 143554468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).