N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide

C21H26F3N3O2S — CID 135381153

IUPACN'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2cccc(S(C)(=O)=NCC(F)(F)F)c2)cc1C
InChIInChI=1S/C21H26F3N3O2S/c1-6-27(4)14-25-19-10-16(3)20(11-15(19)2)29-17-8-7-9-18(12-17)30(5,28)26-13-21(22,23)24/h7-12,14H,6,13H2,1-5H3/b25-14+
InChIKeyOEWZCPOSHNCAOZ-AFUMVMLFSA-N
MW441.52 g/mol
LogP5.73
Rot. Bonds7

About N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 135381153) has the molecular formula C21H26F3N3O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID135381153
Molecular FormulaC21H26F3N3O2S
Molecular Weight441.52 g/mol
Exact Mass441.17
IUPAC NameN'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2cccc(S(C)(=O)=NCC(F)(F)F)c2)cc1C
InChIInChI=1S/C21H26F3N3O2S/c1-6-27(4)14-25-19-10-16(3)20(11-15(19)2)29-17-8-7-9-18(12-17)30(5,28)26-13-21(22,23)24/h7-12,14H,6,13H2,1-5H3/b25-14+
InChIKeyOEWZCPOSHNCAOZ-AFUMVMLFSA-N
XLogP5.73
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (CID 135381153) is N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2cccc(S(C)(=O)=NCC(F)(F)F)c2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is OEWZCPOSHNCAOZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H26F3N3O2S/c1-6-27(4)14-25-19-10-16(3)20(11-15(19)2)29-17-8-7-9-18(12-17)30(5,28)26-13-21(22,23)24/h7-12,14H,6,13H2,1-5H3/b25-14+.
What are the key properties of N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 441.52 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 135381153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).