2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide

C11H14F3N3O2S — CID 99975472

IUPAC2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide
SMILES[H]/N=C(\N)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)CC
InChIInChI=1S/C11H14F3N3O2S/c1-2-20(18,19)17(7-10(15)16)9-5-3-4-8(6-9)11(12,13)14/h3-6H,2,7H2,1H3,(H3,15,16)
InChIKeyOVUUKICLDKFXET-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.80
Rot. Bonds5

About 2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide

2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide (PubChem CID 99975472) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide.

Molecular Properties

Compound Name2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide
PubChem CID99975472
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide
SMILES[H]/N=C(\N)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)CC
InChIInChI=1S/C11H14F3N3O2S/c1-2-20(18,19)17(7-10(15)16)9-5-3-4-8(6-9)11(12,13)14/h3-6H,2,7H2,1H3,(H3,15,16)
InChIKeyOVUUKICLDKFXET-UHFFFAOYSA-N
XLogP1.80
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N,N-dipropylpropanamide
CID 113145264
ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 100543118
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893211
2-[N-(4-acetamidophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 50889320
ethyl 2-[N-(2,5-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893125
2-[N-ethyl-3-(trifluoromethyl)anilino]acetic acid
CID 83561847
N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 21176284
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 30256407
2-(N-ethyl-3-methylanilino)ethanimidamide
CID 61075863
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
N-(4-butylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126310646

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide?
The IUPAC name of 2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide (CID 99975472) is 2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide.
What is the SMILES notation for 2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide?
The canonical SMILES for 2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide is [H]/N=C(\N)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)CC.
What is the InChIKey of 2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide?
The InChIKey is OVUUKICLDKFXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-2-20(18,19)17(7-10(15)16)9-5-3-4-8(6-9)11(12,13)14/h3-6H,2,7H2,1H3,(H3,15,16).
What are the key properties of 2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide?
2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide has a molecular weight of 309.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethylsulfonyl-3-(trifluoromethyl)anilino]ethanimidamide is sourced from PubChem (CID 99975472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).