6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine

C17H26F3N3O3S — CID 57253174

IUPAC6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine
SMILESCCN(CC)CCCCCC=S(N)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26F3N3O3S/c1-3-22(4-2)11-7-5-6-8-12-27(21,26)16-10-9-14(17(18,19)20)13-15(16)23(24)25/h9-10,12-13H,3-8,11H2,1-2H3,(H2,21,26)
InChIKeySIQNNCLYXGPKPF-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.84
Rot. Bonds10

About 6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine

6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine (PubChem CID 57253174) has the molecular formula C17H26F3N3O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine.

Molecular Properties

Compound Name6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine
PubChem CID57253174
Molecular FormulaC17H26F3N3O3S
Molecular Weight409.47 g/mol
Exact Mass409.16
IUPAC Name6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine
SMILESCCN(CC)CCCCCC=S(N)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26F3N3O3S/c1-3-22(4-2)11-7-5-6-8-12-27(21,26)16-10-9-14(17(18,19)20)13-15(16)23(24)25/h9-10,12-13H,3-8,11H2,1-2H3,(H2,21,26)
InChIKeySIQNNCLYXGPKPF-UHFFFAOYSA-N
XLogP3.84
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine
CID 19779481
3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea
CID 19779478
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine
CID 134100715
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 143175710
4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
CID 54497350
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226

Frequently Asked Questions

What is the IUPAC name of 6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine?
The IUPAC name of 6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine (CID 57253174) is 6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine.
What is the SMILES notation for 6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine?
The canonical SMILES for 6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine is CCN(CC)CCCCCC=S(N)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine?
The InChIKey is SIQNNCLYXGPKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O3S/c1-3-22(4-2)11-7-5-6-8-12-27(21,26)16-10-9-14(17(18,19)20)13-15(16)23(24)25/h9-10,12-13H,3-8,11H2,1-2H3,(H2,21,26).
What are the key properties of 6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine?
6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine has a molecular weight of 409.47 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine is sourced from PubChem (CID 57253174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).