N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C19H22BrF3N4O2S — CID 146546088

IUPACN'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NCC(F)(F)F)c2)nc1C
InChIInChI=1S/C19H22BrF3N4O2S/c1-5-27(3)12-24-17-10-16(20)18(26-13(17)2)29-14-7-6-8-15(9-14)30(4,28)25-11-19(21,22)23/h6-10,12H,5,11H2,1-4H3/b24-12+
InChIKeyPTKORYVWFLGJNT-WYMPLXKRSA-N
MW507.38 g/mol
LogP5.58
Rot. Bonds7

About N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 146546088) has the molecular formula C19H22BrF3N4O2S and a molecular weight of 507.38 g/mol. Its IUPAC name is N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID146546088
Molecular FormulaC19H22BrF3N4O2S
Molecular Weight507.38 g/mol
Exact Mass506.06
IUPAC NameN'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NCC(F)(F)F)c2)nc1C
InChIInChI=1S/C19H22BrF3N4O2S/c1-5-27(3)12-24-17-10-16(20)18(26-13(17)2)29-14-7-6-8-15(9-14)30(4,28)25-11-19(21,22)23/h6-10,12H,5,11H2,1-4H3/b24-12+
InChIKeyPTKORYVWFLGJNT-WYMPLXKRSA-N
XLogP5.58
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 146546088) is N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NCC(F)(F)F)c2)nc1C.
What is the InChIKey of N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is PTKORYVWFLGJNT-WYMPLXKRSA-N. The full InChI is InChI=1S/C19H22BrF3N4O2S/c1-5-27(3)12-24-17-10-16(20)18(26-13(17)2)29-14-7-6-8-15(9-14)30(4,28)25-11-19(21,22)23/h6-10,12H,5,11H2,1-4H3/b24-12+.
What are the key properties of N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 507.38 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 146546088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).