2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide

C23H26F3N3O3S — CID 143806168

IUPAC2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide
SMILESC=C(c1ccc(N2CCCCCC2)c(NS(=O)(=O)C(F)(F)F)c1)c1ccccc1C(=O)NC
InChIInChI=1S/C23H26F3N3O3S/c1-16(18-9-5-6-10-19(18)22(30)27-2)17-11-12-21(29-13-7-3-4-8-14-29)20(15-17)28-33(31,32)23(24,25)26/h5-6,9-12,15,28H,1,3-4,7-8,13-14H2,2H3,(H,27,30)
InChIKeyFXFLXRCQAJAODN-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.75
Rot. Bonds6

About 2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide

2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide (PubChem CID 143806168) has the molecular formula C23H26F3N3O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide
PubChem CID143806168
Molecular FormulaC23H26F3N3O3S
Molecular Weight481.54 g/mol
Exact Mass481.16
IUPAC Name2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide
SMILESC=C(c1ccc(N2CCCCCC2)c(NS(=O)(=O)C(F)(F)F)c1)c1ccccc1C(=O)NC
InChIInChI=1S/C23H26F3N3O3S/c1-16(18-9-5-6-10-19(18)22(30)27-2)17-11-12-21(29-13-7-3-4-8-14-29)20(15-17)28-33(31,32)23(24,25)26/h5-6,9-12,15,28H,1,3-4,7-8,13-14H2,2H3,(H,27,30)
InChIKeyFXFLXRCQAJAODN-UHFFFAOYSA-N
XLogP4.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide
CID 143806198
N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide
CID 143806162
N-methyl-4-[(2-piperidin-1-ylphenyl)sulfamoyl]benzamide
CID 17496437
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid
CID 71019621
2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
CID 143209121
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
5-amino-2-(azepan-1-yl)-N-methylbenzamide
CID 100651466
N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 13062385
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
2-iodo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067749
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide?
The IUPAC name of 2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide (CID 143806168) is 2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide.
What is the SMILES notation for 2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide?
The canonical SMILES for 2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide is C=C(c1ccc(N2CCCCCC2)c(NS(=O)(=O)C(F)(F)F)c1)c1ccccc1C(=O)NC.
What is the InChIKey of 2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide?
The InChIKey is FXFLXRCQAJAODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3S/c1-16(18-9-5-6-10-19(18)22(30)27-2)17-11-12-21(29-13-7-3-4-8-14-29)20(15-17)28-33(31,32)23(24,25)26/h5-6,9-12,15,28H,1,3-4,7-8,13-14H2,2H3,(H,27,30).
What are the key properties of 2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide?
2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide has a molecular weight of 481.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide is sourced from PubChem (CID 143806168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).