N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane

C20H24Cl2F3N3O2S — CID 143554323

IUPACN-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
SMILESCC.CCN(/N=C(\C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2F3N3O2S.C2H6/c1-4-26(17-10-13(19)6-7-15(17)20)24-12(3)14-9-11(2)5-8-16(14)25-29(27,28)18(21,22)23;1-2/h5-10,25H,4H2,1-3H3;1-2H3/b24-12+;
InChIKeySXWLZSYOCKZHGC-DFVQGABXSA-N
MW498.40 g/mol
LogP6.84
Rot. Bonds6

About N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane

N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane (PubChem CID 143554323) has the molecular formula C20H24Cl2F3N3O2S and a molecular weight of 498.40 g/mol. Its IUPAC name is N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane.

Molecular Properties

Compound NameN-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
PubChem CID143554323
Molecular FormulaC20H24Cl2F3N3O2S
Molecular Weight498.40 g/mol
Exact Mass497.09
IUPAC NameN-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
SMILESCC.CCN(/N=C(\C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2F3N3O2S.C2H6/c1-4-26(17-10-13(19)6-7-15(17)20)24-12(3)14-9-11(2)5-8-16(14)25-29(27,28)18(21,22)23;1-2/h5-10,25H,4H2,1-3H3;1-2H3/b24-12+;
InChIKeySXWLZSYOCKZHGC-DFVQGABXSA-N
XLogP6.84
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 56.84
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-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143554349
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
CID 143554368
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639
4-chloro-2-[(E)-N-(N-ethyl-4-methylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 58987825
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
N-[4-chloro-2-[(E)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021081
N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 143554330
N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 24936140
N-[4-chloro-2-(C-methyl-N-prop-2-ynoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91306337
ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate
CID 143554361
N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021109

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane?
The IUPAC name of N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane (CID 143554323) is N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane.
What is the SMILES notation for N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane?
The canonical SMILES for N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane is CC.CCN(/N=C(\C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane?
The InChIKey is SXWLZSYOCKZHGC-DFVQGABXSA-N. The full InChI is InChI=1S/C18H18Cl2F3N3O2S.C2H6/c1-4-26(17-10-13(19)6-7-15(17)20)24-12(3)14-9-11(2)5-8-16(14)25-29(27,28)18(21,22)23;1-2/h5-10,25H,4H2,1-3H3;1-2H3/b24-12+;.
What are the key properties of N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane?
N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane has a molecular weight of 498.40 g/mol, XLogP of 6.84, 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-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane is sourced from PubChem (CID 143554323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).