2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide

C18H18F3N3O5S — CID 4784930

IUPAC2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18F3N3O5S/c1-3-23(15-9-8-12(30(2,28)29)10-16(15)24(26)27)11-17(25)22-14-7-5-4-6-13(14)18(19,20)21/h4-10H,3,11H2,1-2H3,(H,22,25)
InChIKeyVGVHIRMLVKKBGL-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.48
Rot. Bonds7

About 2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide

2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 4784930) has the molecular formula C18H18F3N3O5S and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID4784930
Molecular FormulaC18H18F3N3O5S
Molecular Weight445.42 g/mol
Exact Mass445.09
IUPAC Name2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18F3N3O5S/c1-3-23(15-9-8-12(30(2,28)29)10-16(15)24(26)27)11-17(25)22-14-7-5-4-6-13(14)18(19,20)21/h4-10H,3,11H2,1-2H3,(H,22,25)
InChIKeyVGVHIRMLVKKBGL-UHFFFAOYSA-N
XLogP3.48
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-(2-nitrophenyl)sulfonylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30329088
2-(N-ethyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide
CID 55346728
2-(N-ethyl-2,4-dinitroanilino)-N-(2-methoxyphenyl)acetamide
CID 51160125
2-[ethyl(naphthalen-2-ylsulfonyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2980569
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2948060
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)benzamide
CID 26356947
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 16959542
2-(4-benzoyl-N-ethyl-2-nitroanilino)-N-(2-methoxyphenyl)acetamide
CID 55346842
2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(3-nitrophenyl)acetamide
CID 9286571
N-[4-(dimethylsulfamoyl)phenyl]-2-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 2462034
2-(N-methylsulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3296001

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide (CID 4784930) is 2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide is CCN(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VGVHIRMLVKKBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S/c1-3-23(15-9-8-12(30(2,28)29)10-16(15)24(26)27)11-17(25)22-14-7-5-4-6-13(14)18(19,20)21/h4-10H,3,11H2,1-2H3,(H,22,25).
What are the key properties of 2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 445.42 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4784930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).