N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

C17H15Cl2F3N2O3S — CID 143205639

IUPACN-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESC/C(=N\OCc1cccc(Cl)c1Cl)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15Cl2F3N2O3S/c1-10-6-7-15(24-28(25,26)17(20,21)22)13(8-10)11(2)23-27-9-12-4-3-5-14(18)16(12)19/h3-8,24H,9H2,1-2H3/b23-11+
InChIKeyUVXLUOJTFDEFKA-FOKLQQMPSA-N
MW455.29 g/mol
LogP5.50
Rot. Bonds6

About N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 143205639) has the molecular formula C17H15Cl2F3N2O3S and a molecular weight of 455.29 g/mol. Its IUPAC name is N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID143205639
Molecular FormulaC17H15Cl2F3N2O3S
Molecular Weight455.29 g/mol
Exact Mass454.01
IUPAC NameN-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESC/C(=N\OCc1cccc(Cl)c1Cl)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15Cl2F3N2O3S/c1-10-6-7-15(24-28(25,26)17(20,21)22)13(8-10)11(2)23-27-9-12-4-3-5-14(18)16(12)19/h3-8,24H,9H2,1-2H3/b23-11+
InChIKeyUVXLUOJTFDEFKA-FOKLQQMPSA-N
XLogP5.50
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.29
LogP ≤ 55.50
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

ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
CID 143205572
N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205663
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-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide
CID 11675490
N-[4-chloro-2-(C-methyl-N-prop-2-ynoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91306337
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126
N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021094
N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
CID 143554323
N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205636
1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide
CID 143205609

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 143205639) is N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is C/C(=N\OCc1cccc(Cl)c1Cl)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is UVXLUOJTFDEFKA-FOKLQQMPSA-N. The full InChI is InChI=1S/C17H15Cl2F3N2O3S/c1-10-6-7-15(24-28(25,26)17(20,21)22)13(8-10)11(2)23-27-9-12-4-3-5-14(18)16(12)19/h3-8,24H,9H2,1-2H3/b23-11+.
What are the key properties of N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 455.29 g/mol, XLogP of 5.50, 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-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 143205639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).