N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide

C16H12Cl2F3N3O5S — CID 26454011

IUPACN-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2F3N3O5S/c1-23(8-14(25)22-15-10(17)3-2-4-11(15)18)12-6-5-9(7-13(12)24(26)27)30(28,29)16(19,20)21/h2-7H,8H2,1H3,(H,22,25)
InChIKeyLMYPKVOMCIQBGF-UHFFFAOYSA-N
MW486.26 g/mol
LogP4.27
Rot. Bonds6

About N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide

N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide (PubChem CID 26454011) has the molecular formula C16H12Cl2F3N3O5S and a molecular weight of 486.26 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide
PubChem CID26454011
Molecular FormulaC16H12Cl2F3N3O5S
Molecular Weight486.26 g/mol
Exact Mass484.98
IUPAC NameN-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2F3N3O5S/c1-23(8-14(25)22-15-10(17)3-2-4-11(15)18)12-6-5-9(7-13(12)24(26)27)30(28,29)16(19,20)21/h2-7H,8H2,1H3,(H,22,25)
InChIKeyLMYPKVOMCIQBGF-UHFFFAOYSA-N
XLogP4.27
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.26
LogP ≤ 54.27
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-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide
CID 26454015
N-(3-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 26453659
2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide
CID 4841596
2-(4-chloro-N-methyl-2-nitroanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9185746
N-(2,3-dimethylphenyl)-2-(N-methyl-2-nitro-4-sulfamoylanilino)acetamide
CID 18281198
2-(4-chloro-N-methyl-2-nitroanilino)-N-(4-fluorophenyl)acetamide
CID 9183842
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 4620773
2-(4-fluoro-N-methyl-2-nitroanilino)-N-(4-fluorophenyl)acetamide
CID 9183880
4-amino-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 27807402
N-(2,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 9255062
2-[4-(diethylsulfamoyl)-N-methyl-2-nitroanilino]-N-propylacetamide
CID 9184627
4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide
CID 9182724

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide (CID 26454011) is N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide?
The InChIKey is LMYPKVOMCIQBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N3O5S/c1-23(8-14(25)22-15-10(17)3-2-4-11(15)18)12-6-5-9(7-13(12)24(26)27)30(28,29)16(19,20)21/h2-7H,8H2,1H3,(H,22,25).
What are the key properties of N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide?
N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide has a molecular weight of 486.26 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide is sourced from PubChem (CID 26454011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).