N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide

C17H15F6N3O3S — CID 143485437

IUPACN'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
SMILESCS(=O)(=O)c1ccc(Oc2cc(C/C(N)=N/N)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C17H15F6N3O3S/c1-30(27,28)14-3-2-11(8-13(14)17(21,22)23)29-12-5-9(6-15(24)26-25)4-10(7-12)16(18,19)20/h2-5,7-8H,6,25H2,1H3,(H2,24,26)
InChIKeyPGWZRVQAVCWWQF-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.69
Rot. Bonds5

About N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide

N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 143485437) has the molecular formula C17H15F6N3O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide.

Molecular Properties

Compound NameN'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
PubChem CID143485437
Molecular FormulaC17H15F6N3O3S
Molecular Weight455.38 g/mol
Exact Mass455.07
IUPAC NameN'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
SMILESCS(=O)(=O)c1ccc(Oc2cc(C/C(N)=N/N)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C17H15F6N3O3S/c1-30(27,28)14-3-2-11(8-13(14)17(21,22)23)29-12-5-9(6-15(24)26-25)4-10(7-12)16(18,19)20/h2-5,7-8H,6,25H2,1H3,(H2,24,26)
InChIKeyPGWZRVQAVCWWQF-UHFFFAOYSA-N
XLogP3.69
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
CID 143485435
N'-amino-2-[3-(trifluoromethyl)phenyl]ethanimidamide
CID 77077245
4-(2-chlorophenoxy)-1-methylsulfonyl-2-(trifluoromethyl)benzene
CID 173140895
1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one
CID 67391018
1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine
CID 168604054
3-(3-ethylphenoxy)-5-(trifluoromethyl)aniline
CID 82995318
N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane
CID 161270786
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone
CID 159412994
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463750
4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene
CID 169354203
1-(3,4-dimethylphenyl)-2-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]guanidine
CID 120581749
ethyl 2-[3-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 134633121

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide?
The IUPAC name of N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide (CID 143485437) is N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide.
What is the SMILES notation for N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide?
The canonical SMILES for N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide is CS(=O)(=O)c1ccc(Oc2cc(C/C(N)=N/N)cc(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide?
The InChIKey is PGWZRVQAVCWWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O3S/c1-30(27,28)14-3-2-11(8-13(14)17(21,22)23)29-12-5-9(6-15(24)26-25)4-10(7-12)16(18,19)20/h2-5,7-8H,6,25H2,1H3,(H2,24,26).
What are the key properties of N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide?
N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 455.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 143485437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).