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

C20H24F3N3O2S — CID 135381004

IUPACN'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2cccc(S(=O)(=NC)C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H24F3N3O2S/c1-6-26(5)13-25-18-10-15(3)19(11-14(18)2)28-16-8-7-9-17(12-16)29(27,24-4)20(21,22)23/h7-13H,6H2,1-5H3/b25-13+
InChIKeyGHECCFDQTDGYRI-DHRITJCHSA-N
MW427.49 g/mol
LogP5.68
Rot. Bonds6

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

N'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 135381004) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID135381004
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC NameN'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2cccc(S(=O)(=NC)C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H24F3N3O2S/c1-6-26(5)13-25-18-10-15(3)19(11-14(18)2)28-16-8-7-9-17(12-16)29(27,24-4)20(21,22)23/h7-13H,6H2,1-5H3/b25-13+
InChIKeyGHECCFDQTDGYRI-DHRITJCHSA-N
XLogP5.68
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.68
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-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (CID 135381004) is N'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2cccc(S(=O)(=NC)C(F)(F)F)c2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is GHECCFDQTDGYRI-DHRITJCHSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-6-26(5)13-25-18-10-15(3)19(11-14(18)2)28-16-8-7-9-17(12-16)29(27,24-4)20(21,22)23/h7-13H,6H2,1-5H3/b25-13+.
What are the key properties of N'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 427.49 g/mol, XLogP of 5.68, 6 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-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 135381004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).