5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide

C16H12ClF3N2O6S — CID 67854931

IUPAC5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Oc2ccc(CC(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClF3N2O6S/c1-29(26,27)21-15(23)11-7-10(3-4-13(11)22(24)25)28-14-5-2-9(6-12(14)17)8-16(18,19)20/h2-7H,8H2,1H3,(H,21,23)
InChIKeyPBVYCJGXAOWSRC-UHFFFAOYSA-N
MW452.79 g/mol
LogP3.83
Rot. Bonds6

About 5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide

5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide (PubChem CID 67854931) has the molecular formula C16H12ClF3N2O6S and a molecular weight of 452.79 g/mol. Its IUPAC name is 5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide.

Molecular Properties

Compound Name5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide
PubChem CID67854931
Molecular FormulaC16H12ClF3N2O6S
Molecular Weight452.79 g/mol
Exact Mass452.01
IUPAC Name5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Oc2ccc(CC(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClF3N2O6S/c1-29(26,27)21-15(23)11-7-10(3-4-13(11)22(24)25)28-14-5-2-9(6-12(14)17)8-16(18,19)20/h2-7H,8H2,1H3,(H,21,23)
InChIKeyPBVYCJGXAOWSRC-UHFFFAOYSA-N
XLogP3.83
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.79
LogP ≤ 53.83
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

sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride
CID 173313725
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide
CID 56616906
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-pyrrolidin-1-ylsulfonylbenzamide
CID 154200630
sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate
CID 88704196
N-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
CID 56639420
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide
CID 154187119
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-(2-sulfanylethyl)benzamide
CID 13259765
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-hydroxy-N'-methylsulfonyl-2-nitrobenzenecarboximidamide
CID 154043596
5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
CID 20519125
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide?
The IUPAC name of 5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide (CID 67854931) is 5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide.
What is the SMILES notation for 5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide?
The canonical SMILES for 5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide is CS(=O)(=O)NC(=O)c1cc(Oc2ccc(CC(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide?
The InChIKey is PBVYCJGXAOWSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O6S/c1-29(26,27)21-15(23)11-7-10(3-4-13(11)22(24)25)28-14-5-2-9(6-12(14)17)8-16(18,19)20/h2-7H,8H2,1H3,(H,21,23).
What are the key properties of 5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide?
5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide has a molecular weight of 452.79 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide is sourced from PubChem (CID 67854931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).