N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide

C21H15F3N2O6S — CID 34310285

IUPACN-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCOc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N2O6S/c1-32-16-11-9-15(10-12-16)25(20(27)18-7-2-3-8-19(18)26(28)29)33(30,31)17-6-4-5-14(13-17)21(22,23)24/h2-13H,1H3
InChIKeyKLXIRKBCLOAHQU-UHFFFAOYSA-N
MW480.42 g/mol
LogP4.66
Rot. Bonds6

About N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide

N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 34310285) has the molecular formula C21H15F3N2O6S and a molecular weight of 480.42 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID34310285
Molecular FormulaC21H15F3N2O6S
Molecular Weight480.42 g/mol
Exact Mass480.06
IUPAC NameN-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCOc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N2O6S/c1-32-16-11-9-15(10-12-16)25(20(27)18-7-2-3-8-19(18)26(28)29)33(30,31)17-6-4-5-14(13-17)21(22,23)24/h2-13H,1H3
InChIKeyKLXIRKBCLOAHQU-UHFFFAOYSA-N
XLogP4.66
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
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-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-2-methyl-3-nitrobenzamide
CID 19219283
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
N-methyl-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 22245166
N-(benzenesulfonyl)-2-methoxy-N-(4-methoxyphenyl)benzamide
CID 19204610
[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate
CID 31065601
2-chloro-N-(4-chlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34309505
1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene
CID 139095452
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 39795004
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 2907624
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26087855
N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide
CID 19211370
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 34310285) is N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide is COc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is KLXIRKBCLOAHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O6S/c1-32-16-11-9-15(10-12-16)25(20(27)18-7-2-3-8-19(18)26(28)29)33(30,31)17-6-4-5-14(13-17)21(22,23)24/h2-13H,1H3.
What are the key properties of N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 480.42 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 34310285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).