5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide

C20H11Cl3F3N3O6S — CID 154187119

IUPAC5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide
SMILESO=C(NS(=O)(=O)Nc1ccc(Cl)c(Cl)c1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H11Cl3F3N3O6S/c21-14-4-2-11(8-15(14)22)27-36(33,34)28-19(30)13-9-12(3-5-17(13)29(31)32)35-18-6-1-10(7-16(18)23)20(24,25)26/h1-9,27H,(H,28,30)
InChIKeyVOFZWQCUTIVLKU-UHFFFAOYSA-N
MW584.74 g/mol
LogP6.45
Rot. Bonds7

About 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide

5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide (PubChem CID 154187119) has the molecular formula C20H11Cl3F3N3O6S and a molecular weight of 584.74 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide
PubChem CID154187119
Molecular FormulaC20H11Cl3F3N3O6S
Molecular Weight584.74 g/mol
Exact Mass582.94
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide
SMILESO=C(NS(=O)(=O)Nc1ccc(Cl)c(Cl)c1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H11Cl3F3N3O6S/c21-14-4-2-11(8-15(14)22)27-36(33,34)28-19(30)13-9-12(3-5-17(13)29(31)32)35-18-6-1-10(7-16(18)23)20(24,25)26/h1-9,27H,(H,28,30)
InChIKeyVOFZWQCUTIVLKU-UHFFFAOYSA-N
XLogP6.45
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.45
H-Bond Donors ≤ 52
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

N-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
CID 56639420
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-pyrrolidin-1-ylsulfonylbenzamide
CID 154200630
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide
CID 56616906
sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate
CID 88704196
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-(2-sulfanylethyl)benzamide
CID 13259765
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
CID 12912620
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-hydroxy-N'-methylsulfonyl-2-nitrobenzenecarboximidamide
CID 154043596
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide?
The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide (CID 154187119) is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide.
What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide?
The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide is O=C(NS(=O)(=O)Nc1ccc(Cl)c(Cl)c1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide?
The InChIKey is VOFZWQCUTIVLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3F3N3O6S/c21-14-4-2-11(8-15(14)22)27-36(33,34)28-19(30)13-9-12(3-5-17(13)29(31)32)35-18-6-1-10(7-16(18)23)20(24,25)26/h1-9,27H,(H,28,30).
What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide?
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide has a molecular weight of 584.74 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide is sourced from PubChem (CID 154187119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).