[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C16H11ClF3N3O7S — CID 55317641

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N3O7S/c17-11-3-1-8(5-13(11)31(21,28)29)15(25)30-7-14(24)22-12-4-2-9(23(26)27)6-10(12)16(18,19)20/h1-6H,7H2,(H,22,24)(H2,21,28,29)
InChIKeyOTNHLJOHWAICMM-UHFFFAOYSA-N
MW481.79 g/mol
LogP2.71
Rot. Bonds6

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 55317641) has the molecular formula C16H11ClF3N3O7S and a molecular weight of 481.79 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID55317641
Molecular FormulaC16H11ClF3N3O7S
Molecular Weight481.79 g/mol
Exact Mass481.00
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N3O7S/c17-11-3-1-8(5-13(11)31(21,28)29)15(25)30-7-14(24)22-12-4-2-9(23(26)27)6-10(12)16(18,19)20/h1-6H,7H2,(H,22,24)(H2,21,28,29)
InChIKeyOTNHLJOHWAICMM-UHFFFAOYSA-N
XLogP2.71
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.79
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588581
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16537917
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
CID 7796971
trans-[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8004847
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 3659043
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 7848416
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 55317641) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is OTNHLJOHWAICMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O7S/c17-11-3-1-8(5-13(11)31(21,28)29)15(25)30-7-14(24)22-12-4-2-9(23(26)27)6-10(12)16(18,19)20/h1-6H,7H2,(H,22,24)(H2,21,28,29).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 481.79 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 55317641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).