N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide

C21H14F5N3O3S — CID 42992107

IUPACN-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
SMILESO=C(N/N=C/c1c(F)cccc1F)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H14F5N3O3S/c22-18-8-3-9-19(23)17(18)12-27-28-20(30)13-4-1-7-16(10-13)33(31,32)29-15-6-2-5-14(11-15)21(24,25)26/h1-12,29H,(H,28,30)/b27-12+
InChIKeyXOKSQWUCHWRIHE-KKMKTNMSSA-N
MW483.42 g/mol
LogP4.55
Rot. Bonds6

About N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide

N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide (PubChem CID 42992107) has the molecular formula C21H14F5N3O3S and a molecular weight of 483.42 g/mol. Its IUPAC name is N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
PubChem CID42992107
Molecular FormulaC21H14F5N3O3S
Molecular Weight483.42 g/mol
Exact Mass483.07
IUPAC NameN-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
SMILESO=C(N/N=C/c1c(F)cccc1F)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H14F5N3O3S/c22-18-8-3-9-19(23)17(18)12-27-28-20(30)13-4-1-7-16(10-13)33(31,32)29-15-6-2-5-14(11-15)21(24,25)26/h1-12,29H,(H,28,30)/b27-12+
InChIKeyXOKSQWUCHWRIHE-KKMKTNMSSA-N
XLogP4.55
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 33101820
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
3-[(4-chlorophenyl)sulfamoyl]-N-[(2-fluorophenyl)methylideneamino]benzamide
CID 2332623
3-[(4-chlorophenyl)sulfamoyl]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 2332306
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
N-ethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25346546
N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 4875220
3-[(4-fluorophenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 17424474
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 24541072
3-[(furan-2-carbonylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2084455
4-[(4-bromophenyl)sulfonylamino]-N-[(E)-(2,6-difluorophenyl)methylideneamino]benzamide
CID 42991353

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The IUPAC name of N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide (CID 42992107) is N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide.
What is the SMILES notation for N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The canonical SMILES for N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide is O=C(N/N=C/c1c(F)cccc1F)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The InChIKey is XOKSQWUCHWRIHE-KKMKTNMSSA-N. The full InChI is InChI=1S/C21H14F5N3O3S/c22-18-8-3-9-19(23)17(18)12-27-28-20(30)13-4-1-7-16(10-13)33(31,32)29-15-6-2-5-14(11-15)21(24,25)26/h1-12,29H,(H,28,30)/b27-12+.
What are the key properties of N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide has a molecular weight of 483.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide is sourced from PubChem (CID 42992107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).