N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C17H14Cl3F3N2O3S — CID 25096878

IUPACN-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC/C(=N\OCc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H14Cl3F3N2O3S/c1-2-15(24-28-9-10-3-5-13(19)14(20)7-10)12-8-11(18)4-6-16(12)25-29(26,27)17(21,22)23/h3-8,25H,2,9H2,1H3/b24-15+
InChIKeyXICHYAWEIICOGX-BUVRLJJBSA-N
MW489.73 g/mol
LogP6.24
Rot. Bonds7

About N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 25096878) has the molecular formula C17H14Cl3F3N2O3S and a molecular weight of 489.73 g/mol. Its IUPAC name is N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID25096878
Molecular FormulaC17H14Cl3F3N2O3S
Molecular Weight489.73 g/mol
Exact Mass487.97
IUPAC NameN-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC/C(=N\OCc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H14Cl3F3N2O3S/c1-2-15(24-28-9-10-3-5-13(19)14(20)7-10)12-8-11(18)4-6-16(12)25-29(26,27)17(21,22)23/h3-8,25H,2,9H2,1H3/b24-15+
InChIKeyXICHYAWEIICOGX-BUVRLJJBSA-N
XLogP6.24
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 56.24
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-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 25096878) is N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC/C(=N\OCc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is XICHYAWEIICOGX-BUVRLJJBSA-N. The full InChI is InChI=1S/C17H14Cl3F3N2O3S/c1-2-15(24-28-9-10-3-5-13(19)14(20)7-10)12-8-11(18)4-6-16(12)25-29(26,27)17(21,22)23/h3-8,25H,2,9H2,1H3/b24-15+.
What are the key properties of N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 489.73 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 25096878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).